GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_8_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311997
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H42Cl2N2O9Ru
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: -2116.03271662 Eh

Energy Value Units
HF -2116.0327166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6068 1.2796 3.0861 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6532 -287.2507 -286.6363 -5.9118 11.4073 2.4204

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Energies

Energy Value Units
SCF Done: -2129.12865212 Eh

Energy Value Units
HF -2129.1286521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 1.0845 3.7744 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6297 -266.2618 -283.3963 -7.6143 4.6290 0.8037

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Energies

Energy Value Units
SCF Done: -2154.10144212 Eh

Energy Value Units
HF -2154.1014421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 1.4017 0.3468 1.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6008 -274.4797 -309.2805 -4.8795 7.0903 -0.1281

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Energies

Energy Value Units
SCF Done: -2154.10144212 Eh
Zero-point correction 0.698857 Eh
Thermal correction to Energy 0.745757 Eh
Thermal correction to Enthalpy 0.746701 Eh
Thermal correction to Gibbs Free Energy 0.622868 Eh
Sum of electronic and zero-point Energies -2153.402586 Eh
Sum of electronic and thermal Energies -2153.355685 Eh
Sum of electronic and thermal Enthalpies -2153.354741 Eh
Sum of electronic and thermal Free Energies -2153.478574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 1.4017 0.3467 1.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6010 -274.4798 -309.2804 -4.8795 7.0902 -0.1281

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Energies

Energy Value Units
SCF Done: -2154.19324514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2491 1.8448 -0.3469 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1052 -268.3335 -306.5295 -2.6055 4.4776 -7.2204

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Energies

Energy Value Units
SCF Done: -2154.12333087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 1.8495 -0.4186 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2151 -268.8660 -307.2518 -2.7156 4.3123 -6.8875

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Energies

Energy Value Units
SCF Done: -2154.12333087 Eh
Zero-point correction 0.697491 Eh
Thermal correction to Energy 0.749747 Eh
Thermal correction to Enthalpy 0.750691 Eh
Thermal correction to Gibbs Free Energy 0.612813 Eh
Sum of electronic and zero-point Energies -2153.425839 Eh
Sum of electronic and thermal Energies -2153.373584 Eh
Sum of electronic and thermal Enthalpies -2153.372640 Eh
Sum of electronic and thermal Free Energies -2153.510517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 1.8495 -0.4186 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2151 -268.8660 -307.2519 -2.7157 4.3123 -6.8874

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Energies

Energy Value Units
SCF Done: -2155.49382853 Eh

Energy Value Units
HF -2155.4938285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 1.6189 -1.0892 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0355 -280.9171 -312.7870 -2.5278 6.1099 -5.0990

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