GENERAL INFO

Title: 000021278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 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: -1459.90041974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0031 -0.0006 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2580 -93.4866 -113.3013 -0.0004 -1.4452 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1459.90039704 Eh
Zero-point correction 0.214831 Eh
Thermal correction to Energy 0.229386 Eh
Thermal correction to Enthalpy 0.230330 Eh
Thermal correction to Gibbs Free Energy 0.169221 Eh
Sum of electronic and zero-point Energies -1459.685566 Eh
Sum of electronic and thermal Energies -1459.671011 Eh
Sum of electronic and thermal Enthalpies -1459.670067 Eh
Sum of electronic and thermal Free Energies -1459.731176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0031 0.0006 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3154 -93.4867 -113.2445 0.0002 -0.7082 0.0002

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