GENERAL INFO

Title: 000099518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 2
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: -1305.69691668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 0.1048 0.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0336 -72.7875 -73.2396 22.0134 0.0549 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1305.69690603 Eh
Zero-point correction 0.175175 Eh
Thermal correction to Energy 0.187488 Eh
Thermal correction to Enthalpy 0.188432 Eh
Thermal correction to Gibbs Free Energy 0.132517 Eh
Sum of electronic and zero-point Energies -1305.521731 Eh
Sum of electronic and thermal Energies -1305.509418 Eh
Sum of electronic and thermal Enthalpies -1305.508474 Eh
Sum of electronic and thermal Free Energies -1305.564389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.1048 0.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2780 -71.5428 -73.2379 21.0451 -0.0074 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License