GENERAL INFO

Title: /ru_c6h12/doublet ruo-cpcm_c6h12-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216684
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3N3O13Ru
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -6276.83462874 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0290 -0.1940 -5.8994 9.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4239 -265.8247 -278.8891 -0.6968 -1.1075 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -6276.83462874 Eh
Zero-point correction 0.506666 Eh
Thermal correction to Energy 0.550678 Eh
Thermal correction to Enthalpy 0.551622 Eh
Thermal correction to Gibbs Free Energy 0.428103 Eh
Sum of electronic and zero-point Energies -6276.327963 Eh
Sum of electronic and thermal Energies -6276.283951 Eh
Sum of electronic and thermal Enthalpies -6276.283006 Eh
Sum of electronic and thermal Free Energies -6276.406525 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0290 -0.1940 -5.8995 9.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4240 -265.8248 -278.8892 -0.6968 -1.1075 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -6276.83462874 Eh

Energy Value Units
HF -6276.8346287 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0290 -0.1940 -5.8994 9.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4240 -265.8248 -278.8892 -0.6968 -1.1076 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -6279.66021184 Eh

Energy Value Units
HF -6279.6602118 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0635 -0.1921 -5.8622 9.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3311 -267.1765 -278.9057 -0.7062 -1.1465 -0.6442

Report data Creative Commons License
This HTML file Creative Commons License