GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_22_PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C39H65Cl2N2PRu
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: -1733.08742600 Eh

Energy Value Units
HF -1733.087426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6113 2.1162 -0.4056 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7214 -264.8293 -326.8266 -3.0674 11.7980 0.2459

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Energies

Energy Value Units
SCF Done: -1745.19871626 Eh

Energy Value Units
HF -1745.1987163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2817 2.8944 -0.1612 2.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9852 -259.3605 -312.9462 -5.5774 9.5482 -0.4485

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Energies

Energy Value Units
SCF Done: -1764.26302566 Eh

Energy Value Units
HF -1764.2630257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6771 2.0325 -0.0691 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0354 -284.7398 -324.2778 -4.7284 6.8043 -0.8361

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Energies

Energy Value Units
SCF Done: -1764.26302566 Eh
Zero-point correction 0.957782 Eh
Thermal correction to Energy 1.015246 Eh
Thermal correction to Enthalpy 1.016191 Eh
Thermal correction to Gibbs Free Energy 0.868212 Eh
Sum of electronic and zero-point Energies -1763.305244 Eh
Sum of electronic and thermal Energies -1763.247779 Eh
Sum of electronic and thermal Enthalpies -1763.246835 Eh
Sum of electronic and thermal Free Energies -1763.394814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6770 2.0324 -0.0691 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0354 -284.7397 -324.2779 -4.7284 6.8043 -0.8362

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Energies

Energy Value Units
SCF Done: -1764.35057817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7238 2.1062 -0.1362 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2373 -284.3642 -324.2335 -5.1549 6.2729 -0.3664

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Energies

Energy Value Units
SCF Done: -1764.26302528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6763 2.0322 -0.0692 2.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0363 -284.7411 -324.2754 -4.7257 6.8076 -0.8483

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Energies

Energy Value Units
SCF Done: -1764.26302528 Eh
Zero-point correction 0.957782 Eh
Thermal correction to Energy 1.015247 Eh
Thermal correction to Enthalpy 1.016191 Eh
Thermal correction to Gibbs Free Energy 0.868233 Eh
Sum of electronic and zero-point Energies -1763.305244 Eh
Sum of electronic and thermal Energies -1763.247779 Eh
Sum of electronic and thermal Enthalpies -1763.246835 Eh
Sum of electronic and thermal Free Energies -1763.394792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6763 2.0322 -0.0692 2.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.0364 -284.7412 -324.2754 -4.7256 6.8076 -0.8483

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Energies

Energy Value Units
SCF Done: -1765.51288066 Eh

Energy Value Units
HF -1765.5128807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 1.9128 -0.0778 2.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9192 -295.4176 -334.4474 -4.1021 6.9472 -0.8944

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