GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_9_PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H53Cl2N2PRu
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: -1501.33912362 Eh

Energy Value Units
HF -1501.3391236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2689 0.2330 -0.3545 1.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6331 -232.1926 -293.6063 -8.2512 -1.4357 -0.6694

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Energies

Energy Value Units
SCF Done: -1511.94706364 Eh

Energy Value Units
HF -1511.9470636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9714 1.3068 -0.2645 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5947 -229.9978 -279.8248 -10.8597 -0.9994 -0.0956

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Energies

Energy Value Units
SCF Done: -1528.34909996 Eh

Energy Value Units
HF -1528.3491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3362 0.7871 -0.0399 0.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.1391 -251.0560 -286.7238 -9.7561 -1.1358 -0.4777

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Energies

Energy Value Units
SCF Done: -1528.34909996 Eh
Zero-point correction 0.788993 Eh
Thermal correction to Energy 0.829553 Eh
Thermal correction to Enthalpy 0.830497 Eh
Thermal correction to Gibbs Free Energy 0.720692 Eh
Sum of electronic and zero-point Energies -1527.560107 Eh
Sum of electronic and thermal Energies -1527.519547 Eh
Sum of electronic and thermal Enthalpies -1527.518602 Eh
Sum of electronic and thermal Free Energies -1527.628408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 0.7871 -0.0399 0.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.1392 -251.0560 -286.7238 -9.7561 -1.1358 -0.4777

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Energies

Energy Value Units
SCF Done: -1528.62783500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 2.1928 -0.1253 2.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4165 -249.2913 -284.4484 -3.6094 4.5337 1.2191

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Energies

Energy Value Units
SCF Done: -1528.55336196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 2.2289 -0.1050 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8665 -250.0879 -284.8550 -3.9959 4.4412 1.6243

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Energies

Energy Value Units
SCF Done: -1528.55336197 Eh
Zero-point correction 0.788666 Eh
Thermal correction to Energy 0.838483 Eh
Thermal correction to Enthalpy 0.839427 Eh
Thermal correction to Gibbs Free Energy 0.706836 Eh
Sum of electronic and zero-point Energies -1527.764696 Eh
Sum of electronic and thermal Energies -1527.714879 Eh
Sum of electronic and thermal Enthalpies -1527.713935 Eh
Sum of electronic and thermal Free Energies -1527.846526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 2.2289 -0.1050 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8665 -250.0879 -284.8550 -3.9959 4.4412 1.6243

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Energies

Energy Value Units
SCF Done: -1529.60230599 Eh

Energy Value Units
HF -1529.602306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1793 2.0720 -0.1327 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6136 -258.4584 -293.8233 -3.0224 4.8062 1.7304

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