GENERAL INFO

Title: int_2_common_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312111
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C58H49NO2P2RhS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 363.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3636.15545520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0316 1.9212 -1.5097 4.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0689 -352.1772 -355.9967 16.0738 -4.1184 3.1169

JOB |

Energies

Energy Value Units
SCF Done: -3636.15545520 Eh
Zero-point correction 0.909090 Eh
Thermal correction to Energy 0.991814 Eh
Thermal correction to Enthalpy 0.992964 Eh
Thermal correction to Gibbs Free Energy 0.779087 Eh
Sum of electronic and zero-point Energies -3635.246365 Eh
Sum of electronic and thermal Energies -3635.163642 Eh
Sum of electronic and thermal Enthalpies -3635.162492 Eh
Sum of electronic and thermal Free Energies -3635.376369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0316 1.9212 -1.5096 4.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0688 -352.1770 -355.9962 16.0740 -4.1184 3.1170

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