GENERAL INFO

Title: 000007810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 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: -730.544752487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7056 -0.0001 -0.0406 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1596 -47.7148 -57.6481 -0.0004 -0.1596 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -730.544752643 Eh
Zero-point correction 0.116071 Eh
Thermal correction to Energy 0.123645 Eh
Thermal correction to Enthalpy 0.124589 Eh
Thermal correction to Gibbs Free Energy 0.082906 Eh
Sum of electronic and zero-point Energies -730.428682 Eh
Sum of electronic and thermal Energies -730.421108 Eh
Sum of electronic and thermal Enthalpies -730.420164 Eh
Sum of electronic and thermal Free Energies -730.461847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7053 -0.0001 0.0547 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0462 -47.7147 -57.6465 0.0004 -0.1896 0.0000

Report data Creative Commons License
This HTML file Creative Commons License