GENERAL INFO

Title: 000290729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.177091575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 -1.1200 0.8513 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0104 -78.3357 -75.4054 6.7583 -0.6495 -0.2946

JOB |

Energies

Energy Value Units
SCF Done: -974.177078319 Eh
Zero-point correction 0.146622 Eh
Thermal correction to Energy 0.158318 Eh
Thermal correction to Enthalpy 0.159262 Eh
Thermal correction to Gibbs Free Energy 0.107124 Eh
Sum of electronic and zero-point Energies -974.030456 Eh
Sum of electronic and thermal Energies -974.018761 Eh
Sum of electronic and thermal Enthalpies -974.017817 Eh
Sum of electronic and thermal Free Energies -974.069954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 1.2082 -0.6914 1.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1997 -74.4519 -75.5546 -8.5224 -0.0874 -1.1481

Report data Creative Commons License
This HTML file Creative Commons License