GENERAL INFO

Title: int_7_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312119
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: -5922.65191643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8307 1.6195 -0.6453 13.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.7110 -617.6119 -685.5344 15.5183 4.1786 -10.0455

JOB |

Energies

Energy Value Units
SCF Done: -5922.65191643 Eh
Zero-point correction 1.290013 Eh
Thermal correction to Energy 1.408764 Eh
Thermal correction to Enthalpy 1.409914 Eh
Thermal correction to Gibbs Free Energy 1.130266 Eh
Sum of electronic and zero-point Energies -5921.361903 Eh
Sum of electronic and thermal Energies -5921.243153 Eh
Sum of electronic and thermal Enthalpies -5921.242002 Eh
Sum of electronic and thermal Free Energies -5921.521650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8306 1.6196 -0.6453 13.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.7103 -617.6117 -685.5343 15.5182 4.1785 -10.0454

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