GENERAL INFO

Title: 000276236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7ClO3
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: -1222.40179181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9402 2.0345 -0.2799 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7297 -108.5629 -111.3603 -1.9146 -0.5763 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -1222.40179012 Eh
Zero-point correction 0.170559 Eh
Thermal correction to Energy 0.184540 Eh
Thermal correction to Enthalpy 0.185484 Eh
Thermal correction to Gibbs Free Energy 0.128733 Eh
Sum of electronic and zero-point Energies -1222.231231 Eh
Sum of electronic and thermal Energies -1222.217250 Eh
Sum of electronic and thermal Enthalpies -1222.216306 Eh
Sum of electronic and thermal Free Energies -1222.273057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9962 -1.9423 0.0024 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8672 -108.8830 -111.4015 -1.7866 0.0039 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License