GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_22_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311980
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C37H58Cl2N2ORu
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -1721.72994269 Eh

Energy Value Units
HF -1721.7299427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 5.1110 -1.6391 5.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3834 -264.3215 -307.5317 -4.5950 10.9989 1.1384

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Energies

Energy Value Units
SCF Done: -1733.42323513 Eh

Energy Value Units
HF -1733.4232351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 6.1966 -1.4114 6.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6069 -261.5806 -293.8876 -6.4631 8.8085 0.9364

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Energies

Energy Value Units
SCF Done: -1752.53016037 Eh

Energy Value Units
HF -1752.5301604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1142 5.0799 -1.4336 5.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8283 -280.7735 -303.3344 -7.4893 6.2952 1.8222

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Energies

Energy Value Units
SCF Done: -1752.53016037 Eh
Zero-point correction 0.874569 Eh
Thermal correction to Energy 0.921028 Eh
Thermal correction to Enthalpy 0.921972 Eh
Thermal correction to Gibbs Free Energy 0.801111 Eh
Sum of electronic and zero-point Energies -1751.655592 Eh
Sum of electronic and thermal Energies -1751.609132 Eh
Sum of electronic and thermal Enthalpies -1751.608188 Eh
Sum of electronic and thermal Free Energies -1751.729049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1140 5.0802 -1.4337 5.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8289 -280.7747 -303.3343 -7.4886 6.2951 1.8224

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Energies

Energy Value Units
SCF Done: -1752.62822769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 4.9652 -1.5215 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0162 -280.0036 -302.8077 -7.4323 6.5618 1.4844

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Energies

Energy Value Units
SCF Done: -1752.54890080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0411 4.9920 -1.4239 5.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9187 -280.1156 -303.1816 -7.5066 6.5614 1.3388

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Energies

Energy Value Units
SCF Done: -1752.54890080 Eh
Zero-point correction 0.871248 Eh
Thermal correction to Energy 0.924101 Eh
Thermal correction to Enthalpy 0.925045 Eh
Thermal correction to Gibbs Free Energy 0.787599 Eh
Sum of electronic and zero-point Energies -1751.677653 Eh
Sum of electronic and thermal Energies -1751.624800 Eh
Sum of electronic and thermal Enthalpies -1751.623856 Eh
Sum of electronic and thermal Free Energies -1751.761302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0411 4.9920 -1.4239 5.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9186 -280.1155 -303.1816 -7.5066 6.5614 1.3388

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Energies

Energy Value Units
SCF Done: -1753.73364041 Eh

Energy Value Units
HF -1753.7336404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5142 3.9342 -1.2718 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5827 -285.3228 -313.5218 -9.2793 7.0450 0.4851

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