GENERAL INFO

Title: 000255069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClNO
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: -821.670234656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8041 -0.0151 0.0004 2.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4454 -49.7258 -60.9833 5.7428 0.0017 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -821.670207164 Eh
Zero-point correction 0.108335 Eh
Thermal correction to Energy 0.116531 Eh
Thermal correction to Enthalpy 0.117475 Eh
Thermal correction to Gibbs Free Energy 0.074998 Eh
Sum of electronic and zero-point Energies -821.561872 Eh
Sum of electronic and thermal Energies -821.553676 Eh
Sum of electronic and thermal Enthalpies -821.552732 Eh
Sum of electronic and thermal Free Energies -821.595209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7887 0.2911 0.0004 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4010 -48.8091 -60.9826 3.3105 -0.0020 0.0004

Report data Creative Commons License
This HTML file Creative Commons License