GENERAL INFO

Title: int_3_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312120
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: -5922.61985892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0471 -3.3113 2.7580 9.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-631.7126 -609.7845 -675.3792 -12.9382 14.0512 21.3931

JOB |

Energies

Energy Value Units
SCF Done: -5922.61985892 Eh
Zero-point correction 1.287974 Eh
Thermal correction to Energy 1.407121 Eh
Thermal correction to Enthalpy 1.408271 Eh
Thermal correction to Gibbs Free Energy 1.131951 Eh
Sum of electronic and zero-point Energies -5921.331885 Eh
Sum of electronic and thermal Energies -5921.212738 Eh
Sum of electronic and thermal Enthalpies -5921.211588 Eh
Sum of electronic and thermal Free Energies -5921.487908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0470 -3.3109 2.7581 9.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-631.7118 -609.7846 -675.3780 -12.9401 14.0498 21.3933

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