GENERAL INFO

Title: 000057318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -994.038973542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6126 1.0656 -1.5722 3.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5026 -70.9707 -81.6715 1.7012 -5.5772 -2.0317

JOB |

Energies

Energy Value Units
SCF Done: -994.038953104 Eh
Zero-point correction 0.133624 Eh
Thermal correction to Energy 0.144689 Eh
Thermal correction to Enthalpy 0.145633 Eh
Thermal correction to Gibbs Free Energy 0.096051 Eh
Sum of electronic and zero-point Energies -993.905329 Eh
Sum of electronic and thermal Energies -993.894264 Eh
Sum of electronic and thermal Enthalpies -993.893320 Eh
Sum of electronic and thermal Free Energies -993.942902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6059 -0.7108 1.7712 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3613 -73.2868 -79.0777 0.4932 5.7861 -4.1588

Report data Creative Commons License
This HTML file Creative Commons License