GENERAL INFO

Title: /common/iodobenzene iodobenzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305695
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C6H5I
Calculation type: Geometry optimization Minimum
Method(s): RMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -527.938541240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7137 1.2368 -0.0010 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3716 -54.4664 -67.4089 -8.0394 0.0088 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -527.938541240 Eh
Zero-point correction 0.090275 Eh
Thermal correction to Energy 0.096138 Eh
Thermal correction to Enthalpy 0.097082 Eh
Thermal correction to Gibbs Free Energy 0.058546 Eh
Sum of electronic and zero-point Energies -527.848266 Eh
Sum of electronic and thermal Energies -527.842404 Eh
Sum of electronic and thermal Enthalpies -527.841459 Eh
Sum of electronic and thermal Free Energies -527.879996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7137 1.2368 -0.0010 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3715 -54.4664 -67.4089 -8.0393 0.0088 -0.0076

Report data Creative Commons License
This HTML file Creative Commons License