GENERAL INFO

Title: 000246078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO2
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: -1011.07044406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5430 1.0382 0.0059 1.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5081 -89.6152 -81.5026 6.7641 -0.0280 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -1011.07047046 Eh
Zero-point correction 0.130778 Eh
Thermal correction to Energy 0.141877 Eh
Thermal correction to Enthalpy 0.142821 Eh
Thermal correction to Gibbs Free Energy 0.093121 Eh
Sum of electronic and zero-point Energies -1010.939692 Eh
Sum of electronic and thermal Energies -1010.928594 Eh
Sum of electronic and thermal Enthalpies -1010.927649 Eh
Sum of electronic and thermal Free Energies -1010.977350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 1.0627 0.0085 1.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4946 -88.7975 -81.5030 6.9997 -0.0153 0.0098

Report data Creative Commons License
This HTML file Creative Commons License