GENERAL INFO

Title: 000177834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 1
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: -1129.77906345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 -1.9204 0.0059 1.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4657 -114.6693 -102.6574 -12.1073 0.0284 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1129.77906041 Eh
Zero-point correction 0.221493 Eh
Thermal correction to Energy 0.235252 Eh
Thermal correction to Enthalpy 0.236196 Eh
Thermal correction to Gibbs Free Energy 0.179678 Eh
Sum of electronic and zero-point Energies -1129.557567 Eh
Sum of electronic and thermal Energies -1129.543808 Eh
Sum of electronic and thermal Enthalpies -1129.542864 Eh
Sum of electronic and thermal Free Energies -1129.599382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2781 1.9321 0.0038 1.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4413 -116.2627 -102.6575 -10.4922 -0.0172 0.0134

Report data Creative Commons License
This HTML file Creative Commons License