GENERAL INFO

Title: int_6_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312118
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas Ruf, Albert
Formula: C118H49NO2P2RhS
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: -5922.66740412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4035 -3.3449 -1.7629 14.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.3466 -633.9638 -682.0629 -28.3098 -16.1640 8.9212

JOB |

Energies

Energy Value Units
SCF Done: -5922.66740412 Eh
Zero-point correction 1.288974 Eh
Thermal correction to Energy 1.406834 Eh
Thermal correction to Enthalpy 1.407984 Eh
Thermal correction to Gibbs Free Energy 1.136322 Eh
Sum of electronic and zero-point Energies -5921.378430 Eh
Sum of electronic and thermal Energies -5921.260570 Eh
Sum of electronic and thermal Enthalpies -5921.259420 Eh
Sum of electronic and thermal Free Energies -5921.531082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4036 -3.3446 -1.7632 14.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.3489 -633.9646 -682.0634 -28.3113 -16.1637 8.9204

Report data Creative Commons License
This HTML file Creative Commons License