GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_23_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311975
Program: Gaussian 03 EM64L-G03RevE.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H46Cl2N2O5Ru
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 0 0 0 0 0 1 1 1 1 1 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -1822.98867794 Eh

Energy Value Units
HF -1822.9886779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0362 1.6246 -0.0236 2.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0913 -242.7761 -288.0250 0.9269 -18.0479 -4.7101

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Energies

Energy Value Units
SCF Done: -1834.72910481 Eh

Energy Value Units
HF -1834.7291048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 1.3160 -0.2239 1.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0502 -236.9907 -274.6488 -2.8424 -12.5552 -2.6547

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Energies

Energy Value Units
SCF Done: -1855.65128796 Eh

Energy Value Units
HF -1855.651288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4260 -0.6848 -0.1984 0.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1616 -254.9247 -284.9375 -2.7527 -17.2935 -2.5787

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Energies

Energy Value Units
SCF Done: -1855.65159449 Eh
Zero-point correction 0.725765 Eh
Thermal correction to Energy 0.766656 Eh
Thermal correction to Enthalpy 0.767600 Eh
Thermal correction to Gibbs Free Energy 0.658498 Eh
Sum of electronic and zero-point Energies -1854.925829 Eh
Sum of electronic and thermal Energies -1854.884939 Eh
Sum of electronic and thermal Enthalpies -1854.883995 Eh
Sum of electronic and thermal Free Energies -1854.993096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4721 -0.7258 -0.2054 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3509 -255.0395 -284.9715 -2.6721 -17.3861 -2.5913

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Energies

Energy Value Units
SCF Done: -1855.84036603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8997 0.7185 0.7245 1.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1424 -260.4695 -275.3582 3.3556 -4.4145 4.5335

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Energies

Energy Value Units
SCF Done: -1855.75509848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0434 2.8448 2.0097 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4221 -276.9009 -275.1957 3.3894 -6.1095 0.8361

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Energies

Energy Value Units
SCF Done: -1855.75509847 Eh
Zero-point correction 0.726020 Eh
Thermal correction to Energy 0.774663 Eh
Thermal correction to Enthalpy 0.775608 Eh
Thermal correction to Gibbs Free Energy 0.647518 Eh
Sum of electronic and zero-point Energies -1855.029079 Eh
Sum of electronic and thermal Energies -1854.980435 Eh
Sum of electronic and thermal Enthalpies -1854.979491 Eh
Sum of electronic and thermal Free Energies -1855.107580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0434 2.8448 2.0097 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4221 -276.9009 -275.1957 3.3894 -6.1094 0.8361

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Energies

Energy Value Units
SCF Done: -1856.95232112 Eh

Energy Value Units
HF -1856.9523211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 2.5039 1.7738 3.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4297 -283.3824 -284.7612 2.2287 -7.2749 2.2733

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