GENERAL INFO

Title: /ZnEtBr ZnEtBr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322442
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C2H5BrZn
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: 0 1

Full point group
Full point group NOp

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Energies

Energy Value Units
SCF Done: -4379.75942880 Eh

Energy Value Units
H1ACC 108.41732232 Eh
H2ACC 110.92251595 Eh
H2BCC 111.26017369 Eh
H1ACCZn 123.20406657 Eh
H2BCCZn 60.02551926 Eh

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Energies

Energy Value Units
SCF Done: -4379.75942880 Eh
Zero-point correction 0.079006 Eh
Thermal correction to Energy 0.084903 Eh
Thermal correction to Enthalpy 0.085847 Eh
Thermal correction to Gibbs Free Energy 0.046969 Eh
Sum of electronic and zero-point Energies -4379.680423 Eh
Sum of electronic and thermal Energies -4379.674526 Eh
Sum of electronic and thermal Enthalpies -4379.673582 Eh
Sum of electronic and thermal Free Energies -4379.712460 Eh

Energy Value Units
H1ACC 108.41732232 Eh
H2ACC 110.92251595 Eh
H2BCC 111.26017369 Eh
H1ACCZn 123.20406657 Eh
H2BCCZn 60.02551926 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -4407.48610631 Eh

Energy Value Units
H1ACC 108.75232292 Eh
H2ACC 111.07965714 Eh
H2BCC 111.54805658 Eh
H1ACCZn 122.83123699 Eh
H2BCCZn 60.23469454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7076 3.1159 0.0000 3.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9574 -56.4186 -45.4218 -1.1832 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.069764 Eh
Thermal correction to Energy 0.076232 Eh
Thermal correction to Enthalpy 0.077176 Eh
Thermal correction to Gibbs Free Energy 0.035865 Eh
Sum of electronic and zero-point Energies -4407.416342 Eh
Sum of electronic and thermal Energies -4407.409874 Eh
Sum of electronic and thermal Enthalpies -4407.408930 Eh
Sum of electronic and thermal Free Energies -4407.450242 Eh

Energy Value Units
H1ACC 108.75232292 Eh
H2ACC 111.07965714 Eh
H2BCC 111.54805658 Eh
H1ACCZn 122.83123699 Eh
H2BCCZn 60.23469454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7076 3.1159 0.0000 3.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9574 -56.4186 -45.4218 -1.1832 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -4426.10101149 Eh

Energy Value Units
H1ACC 109.55746688 Eh
H2ACC 111.45299214 Eh
H2BCC 111.8444757 Eh
H1ACCZn 122.33239138 Eh
H2BCCZn 60.147129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 2.4554 0.0000 2.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6138 -52.8878 -45.1987 -2.6012 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.069912 Eh
Thermal correction to Energy 0.076087 Eh
Thermal correction to Enthalpy 0.077031 Eh
Thermal correction to Gibbs Free Energy 0.038045 Eh
Sum of electronic and zero-point Energies -4426.031100 Eh
Sum of electronic and thermal Energies -4426.024924 Eh
Sum of electronic and thermal Enthalpies -4426.023980 Eh
Sum of electronic and thermal Free Energies -4426.062967 Eh

Energy Value Units
H1ACC 109.55746688 Eh
H2ACC 111.45299214 Eh
H2BCC 111.8444757 Eh
H1ACCZn 122.33239138 Eh
H2BCCZn 60.147129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 2.4554 0.0000 2.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6138 -52.8878 -45.1987 -2.6012 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -4426.14490824 Eh

Energy Value Units
H1ACC 109.81787807 Eh
H2ACC 111.21359486 Eh
H2BCC 111.87945532 Eh
H1ACCZn 122.01201283 Eh
H2BCCZn 60.2202615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 2.5735 0.0000 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4711 -52.8847 -45.8237 -2.7630 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.069605 Eh
Thermal correction to Energy 0.075769 Eh
Thermal correction to Enthalpy 0.076713 Eh
Thermal correction to Gibbs Free Energy 0.037893 Eh
Sum of electronic and zero-point Energies -4426.075303 Eh
Sum of electronic and thermal Energies -4426.069139 Eh
Sum of electronic and thermal Enthalpies -4426.068195 Eh
Sum of electronic and thermal Free Energies -4426.107015 Eh

Energy Value Units
H1ACC 109.81787807 Eh
H2ACC 111.21359486 Eh
H2BCC 111.87945532 Eh
H1ACCZn 122.01201283 Eh
H2BCCZn 60.2202615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 2.5735 0.0000 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4711 -52.8847 -45.8237 -2.7630 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -4430.18620321 Eh

Energy Value Units
H1ACC 110.51546678 Eh
H2ACC 110.84125898 Eh
H2BCC 112.02695289 Eh
H1ACCZn 121.2989912 Eh
H2BCCZn 60.35658757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 2.5789 0.0000 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2327 -49.8062 -46.1761 -1.5153 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.065856 Eh
Thermal correction to Energy 0.072104 Eh
Thermal correction to Enthalpy 0.073048 Eh
Thermal correction to Gibbs Free Energy 0.034098 Eh
Sum of electronic and zero-point Energies -4430.120348 Eh
Sum of electronic and thermal Energies -4430.114100 Eh
Sum of electronic and thermal Enthalpies -4430.113155 Eh
Sum of electronic and thermal Free Energies -4430.152105 Eh

Energy Value Units
H1ACC 110.51546678 Eh
H2ACC 110.84125898 Eh
H2BCC 112.02695289 Eh
H1ACCZn 121.2989912 Eh
H2BCCZn 60.35658757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 2.5789 0.0000 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2327 -49.8062 -46.1761 -1.5153 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -4430.19730323 Eh

Energy Value Units
HF -4430.1973032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9135 3.3658 0.0000 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9184 -52.8535 -46.1311 -2.9164 0.0000 0.0000

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