GENERAL INFO

Title: int_5_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312117
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: -5922.66900904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1642 1.4677 -2.1826 10.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-633.2081 -613.5454 -680.7283 -11.9844 14.4382 -12.3979

JOB |

Energies

Energy Value Units
SCF Done: -5922.66900904 Eh
Zero-point correction 1.290756 Eh
Thermal correction to Energy 1.408960 Eh
Thermal correction to Enthalpy 1.410110 Eh
Thermal correction to Gibbs Free Energy 1.135541 Eh
Sum of electronic and zero-point Energies -5921.378253 Eh
Sum of electronic and thermal Energies -5921.260049 Eh
Sum of electronic and thermal Enthalpies -5921.258899 Eh
Sum of electronic and thermal Free Energies -5921.533468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1644 1.4678 -2.1826 10.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-633.2108 -613.5457 -680.7288 -11.9849 14.4384 -12.3977

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