GENERAL INFO

Title: 000076402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1386.19811463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 -0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7135 -87.8635 -98.7930 -0.0017 -13.0716 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1386.19803898 Eh
Zero-point correction 0.245979 Eh
Thermal correction to Energy 0.262285 Eh
Thermal correction to Enthalpy 0.263229 Eh
Thermal correction to Gibbs Free Energy 0.200841 Eh
Sum of electronic and zero-point Energies -1385.952060 Eh
Sum of electronic and thermal Energies -1385.935754 Eh
Sum of electronic and thermal Enthalpies -1385.934810 Eh
Sum of electronic and thermal Free Energies -1385.997198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 -0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1590 -87.8651 -97.3467 0.0010 -11.9525 -0.0004

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