GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru9_23_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311973
Program: Gaussian 03 EM64L-G03RevE.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C34H48Cl2N2O4Ru
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: -1825.08847066 Eh

Energy Value Units
HF -1825.0884707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 2.0441 -0.0197 2.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0268 -249.7866 -294.6450 -0.3581 -18.4296 0.0431

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Energies

Energy Value Units
SCF Done: -1837.01456451 Eh

Energy Value Units
HF -1837.0145645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 2.5327 -0.0238 2.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7584 -247.1341 -280.8279 -0.4169 -13.2241 0.1015

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Energies

Energy Value Units
SCF Done: -1857.81005804 Eh

Energy Value Units
HF -1857.810058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 0.8974 -0.0270 0.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4858 -267.9304 -290.3976 -0.5636 -17.5215 0.1541

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Energies

Energy Value Units
SCF Done: -1857.81072150 Eh
Zero-point correction 0.758085 Eh
Thermal correction to Energy 0.798614 Eh
Thermal correction to Enthalpy 0.799558 Eh
Thermal correction to Gibbs Free Energy 0.690297 Eh
Sum of electronic and zero-point Energies -1857.052636 Eh
Sum of electronic and thermal Energies -1857.012108 Eh
Sum of electronic and thermal Enthalpies -1857.011164 Eh
Sum of electronic and thermal Free Energies -1857.120424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0597 0.8224 -0.0269 0.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6527 -268.0061 -290.4788 -0.5710 -17.6891 0.1565

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Energies

Energy Value Units
SCF Done: -1858.00384829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1017 2.2063 0.0556 2.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3537 -269.4519 -283.1244 0.3939 -4.5037 -0.0858

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Energies

Energy Value Units
SCF Done: -1857.91193061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.2625 -0.0125 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2470 -270.2177 -282.8829 -0.3855 -4.8228 0.1508

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Energies

Energy Value Units
SCF Done: -1857.91193060 Eh
Zero-point correction 0.758253 Eh
Thermal correction to Energy 0.807878 Eh
Thermal correction to Enthalpy 0.808822 Eh
Thermal correction to Gibbs Free Energy 0.675421 Eh
Sum of electronic and zero-point Energies -1857.153677 Eh
Sum of electronic and thermal Energies -1857.104053 Eh
Sum of electronic and thermal Enthalpies -1857.103109 Eh
Sum of electronic and thermal Free Energies -1857.236510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.2626 -0.0125 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2471 -270.2176 -282.8829 -0.3856 -4.8228 0.1508

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Energies

Energy Value Units
SCF Done: -1859.11708049 Eh

Energy Value Units
HF -1859.1170805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0351 1.8780 -0.0105 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.1517 -277.3317 -293.7915 -0.2473 -6.4157 0.0821

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