GENERAL INFO

Title: /ZnEt_+ ZnEt_+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322443
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C2H5Zn
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group NOp

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Energies

Energy Value Units
SCF Done: -1834.80772877 Eh

Energy Value Units
H1ACC 109.54981494 Eh
H2ACC 108.77452572 Eh
H2BCC 111.52848387 Eh
H1ACCZn 122.20062909 Eh
H2BCCZn 60.91166533 Eh

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Energies

Energy Value Units
SCF Done: -1834.80772877 Eh
Zero-point correction 0.076006 Eh
Thermal correction to Energy 0.080308 Eh
Thermal correction to Enthalpy 0.081253 Eh
Thermal correction to Gibbs Free Energy 0.048607 Eh
Sum of electronic and zero-point Energies -1834.731723 Eh
Sum of electronic and thermal Energies -1834.727420 Eh
Sum of electronic and thermal Enthalpies -1834.726476 Eh
Sum of electronic and thermal Free Energies -1834.759121 Eh

Energy Value Units
H1ACC 109.54981494 Eh
H2ACC 108.77452572 Eh
H2BCC 111.52848387 Eh
H1ACCZn 122.20062909 Eh
H2BCCZn 60.91166533 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1847.08919097 Eh

Energy Value Units
H1ACC 111.62272218 Eh
H2ACC 107.86387463 Eh
H2BCC 112.40610067 Eh
H1ACCZn 119.2416374 Eh
H2BCCZn 61.71049903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4358 4.1061 0.0000 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0671 -13.7513 -23.2991 -0.6639 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.069284 Eh
Thermal correction to Energy 0.073544 Eh
Thermal correction to Enthalpy 0.074488 Eh
Thermal correction to Gibbs Free Energy 0.042005 Eh
Sum of electronic and zero-point Energies -1847.019907 Eh
Sum of electronic and thermal Energies -1847.015647 Eh
Sum of electronic and thermal Enthalpies -1847.014703 Eh
Sum of electronic and thermal Free Energies -1847.047186 Eh

Energy Value Units
H1ACC 111.62272218 Eh
H2ACC 107.86387463 Eh
H2BCC 112.40610067 Eh
H1ACCZn 119.2416374 Eh
H2BCCZn 61.71049903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4358 4.1061 0.0000 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0671 -13.7513 -23.2991 -0.6639 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -1855.85665969 Eh

Energy Value Units
H1ACC 113.76143684 Eh
H2ACC 107.49949382 Eh
H2BCC 112.60949077 Eh
H1ACCZn 116.57378178 Eh
H2BCCZn 61.8757812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 3.3213 0.0000 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8870 -13.3651 -23.2399 -0.7915 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.068967 Eh
Thermal correction to Energy 0.073276 Eh
Thermal correction to Enthalpy 0.074220 Eh
Thermal correction to Gibbs Free Energy 0.041613 Eh
Sum of electronic and zero-point Energies -1855.787692 Eh
Sum of electronic and thermal Energies -1855.783384 Eh
Sum of electronic and thermal Enthalpies -1855.782440 Eh
Sum of electronic and thermal Free Energies -1855.815047 Eh

Energy Value Units
H1ACC 113.76143684 Eh
H2ACC 107.49949382 Eh
H2BCC 112.60949077 Eh
H1ACCZn 116.57378178 Eh
H2BCCZn 61.8757812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 3.3213 0.0000 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8870 -13.3651 -23.2399 -0.7915 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -1855.89155667 Eh

Energy Value Units
H1ACC 114.78940659 Eh
H2ACC 107.09060188 Eh
H2BCC 112.64218088 Eh
H1ACCZn 114.93539533 Eh
H2BCCZn 62.06741861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 2.7667 0.0000 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0270 -13.2577 -23.5181 -0.8156 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.068684 Eh
Thermal correction to Energy 0.073041 Eh
Thermal correction to Enthalpy 0.073985 Eh
Thermal correction to Gibbs Free Energy 0.041267 Eh
Sum of electronic and zero-point Energies -1855.822873 Eh
Sum of electronic and thermal Energies -1855.818516 Eh
Sum of electronic and thermal Enthalpies -1855.817571 Eh
Sum of electronic and thermal Free Energies -1855.850290 Eh

Energy Value Units
H1ACC 114.78940659 Eh
H2ACC 107.09060188 Eh
H2BCC 112.64218088 Eh
H1ACCZn 114.93539533 Eh
H2BCCZn 62.06741861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 2.7667 0.0000 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0270 -13.2577 -23.5181 -0.8156 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -1858.10126385 Eh

Energy Value Units
H1ACC 116.19868749 Eh
H2ACC 105.37056408 Eh
H2BCC 113.60849988 Eh
H1ACCZn 112.52033186 Eh
H2BCCZn 63.41314769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1804 0.8056 0.0000 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7194 -13.2474 -23.4117 -0.4443 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.064428 Eh
Thermal correction to Energy 0.068901 Eh
Thermal correction to Enthalpy 0.069845 Eh
Thermal correction to Gibbs Free Energy 0.036942 Eh
Sum of electronic and zero-point Energies -1858.036836 Eh
Sum of electronic and thermal Energies -1858.032363 Eh
Sum of electronic and thermal Enthalpies -1858.031419 Eh
Sum of electronic and thermal Free Energies -1858.064322 Eh

Energy Value Units
H1ACC 116.19868749 Eh
H2ACC 105.37056408 Eh
H2BCC 113.60849988 Eh
H1ACCZn 112.52033186 Eh
H2BCCZn 63.41314769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1804 0.8056 0.0000 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7194 -13.2474 -23.4117 -0.4443 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -1858.26056301 Eh

Energy Value Units
HF -1858.260563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4605 5.8983 0.0000 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2343 -16.2497 -23.8727 -0.5109 0.0000 0.0000

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