GENERAL INFO

Title: int_1_common_opt_bis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312110
Program: Gaussian 16 ES64L-G16RevB.01
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: -3636.15647363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7785 2.4331 2.4816 3.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1559 -348.7485 -350.3882 -20.6993 -28.8298 -6.1594

JOB |

Energies

Energy Value Units
SCF Done: -3636.15647363 Eh
Zero-point correction 0.907803 Eh
Thermal correction to Energy 0.992145 Eh
Thermal correction to Enthalpy 0.993295 Eh
Thermal correction to Gibbs Free Energy 0.776752 Eh
Sum of electronic and zero-point Energies -3635.248670 Eh
Sum of electronic and thermal Energies -3635.164328 Eh
Sum of electronic and thermal Enthalpies -3635.163178 Eh
Sum of electronic and thermal Free Energies -3635.379722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7785 2.4330 2.4816 3.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1554 -348.7481 -350.3879 -20.6991 -28.8299 -6.1595

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