GENERAL INFO

Title: 000180467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 O 3
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: -1223.55721931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 -3.1047 1.9571 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6058 -104.2937 -112.7076 -3.3370 -2.4247 5.0559

JOB |

Energies

Energy Value Units
SCF Done: -1223.55719651 Eh
Zero-point correction 0.191774 Eh
Thermal correction to Energy 0.206498 Eh
Thermal correction to Enthalpy 0.207442 Eh
Thermal correction to Gibbs Free Energy 0.149582 Eh
Sum of electronic and zero-point Energies -1223.365423 Eh
Sum of electronic and thermal Energies -1223.350699 Eh
Sum of electronic and thermal Enthalpies -1223.349754 Eh
Sum of electronic and thermal Free Energies -1223.407615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3912 -2.9438 2.0607 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5000 -102.7015 -113.0777 -2.3047 -2.5121 4.8761

Report data Creative Commons License
This HTML file Creative Commons License