GENERAL INFO

Title: 000274398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2
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: -1270.82272882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2826 0.2975 -0.6669 2.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6463 -84.7280 -80.6584 2.7654 -1.1423 5.4019

JOB |

Energies

Energy Value Units
SCF Done: -1270.82270078 Eh
Zero-point correction 0.210067 Eh
Thermal correction to Energy 0.220942 Eh
Thermal correction to Enthalpy 0.221886 Eh
Thermal correction to Gibbs Free Energy 0.174278 Eh
Sum of electronic and zero-point Energies -1270.612634 Eh
Sum of electronic and thermal Energies -1270.601759 Eh
Sum of electronic and thermal Enthalpies -1270.600814 Eh
Sum of electronic and thermal Free Energies -1270.648423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1565 2.0437 -0.4790 2.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8364 -80.9140 -77.1808 3.5211 -1.3254 1.1910

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