GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_20_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311983
Program: Gaussian 09 EM64L-G09RevD.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 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -1823.01303479 Eh

Energy Value Units
HF -1823.0130348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8164 5.6319 -1.2803 6.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.9304 -248.8902 -283.2514 -7.2534 10.4761 -5.2452

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Energies

Energy Value Units
SCF Done: -1834.74475746 Eh

Energy Value Units
HF -1834.7447575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4405 5.2751 -1.0611 5.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9422 -242.5406 -271.5029 -13.9487 7.9822 -5.2233

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Energies

Energy Value Units
SCF Done: -1855.70817144 Eh

Energy Value Units
HF -1855.7081714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6198 4.6740 -1.0015 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2025 -263.7390 -279.3529 -20.8145 3.6761 -4.1062

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Energies

Energy Value Units
SCF Done: -1855.70817144 Eh
Zero-point correction 0.728104 Eh
Thermal correction to Energy 0.773227 Eh
Thermal correction to Enthalpy 0.774171 Eh
Thermal correction to Gibbs Free Energy 0.654055 Eh
Sum of electronic and zero-point Energies -1854.980067 Eh
Sum of electronic and thermal Energies -1854.934944 Eh
Sum of electronic and thermal Enthalpies -1854.934000 Eh
Sum of electronic and thermal Free Energies -1855.054117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6198 4.6740 -1.0015 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2026 -263.7390 -279.3529 -20.8146 3.6761 -4.1062

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Energies

Energy Value Units
SCF Done: -1855.84248022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6872 5.5139 -0.2619 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5800 -258.3692 -287.3279 -2.4464 -20.6997 -4.8354

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Energies

Energy Value Units
SCF Done: -1855.77308779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6157 5.4601 -0.2094 5.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1594 -258.4418 -287.6441 -2.0131 -20.2045 -5.6692

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Energies

Energy Value Units
SCF Done: -1855.77308779 Eh
Zero-point correction 0.726056 Eh
Thermal correction to Energy 0.776213 Eh
Thermal correction to Enthalpy 0.777157 Eh
Thermal correction to Gibbs Free Energy 0.642611 Eh
Sum of electronic and zero-point Energies -1855.047032 Eh
Sum of electronic and thermal Energies -1854.996875 Eh
Sum of electronic and thermal Enthalpies -1854.995930 Eh
Sum of electronic and thermal Free Energies -1855.130477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6157 5.4601 -0.2094 5.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1594 -258.4418 -287.6440 -2.0131 -20.2045 -5.6692

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Energies

Energy Value Units
SCF Done: -1856.96678949 Eh

Energy Value Units
HF -1856.9667895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6564 5.7437 -0.2259 5.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3782 -268.2417 -295.0725 -1.6253 -20.2733 -5.5009

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