GENERAL INFO

Title: 000226051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2
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: -1459.90113632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.4050 -0.0058 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9259 -104.8000 -112.2132 -0.0061 4.0800 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1459.90112745 Eh
Zero-point correction 0.215410 Eh
Thermal correction to Energy 0.229698 Eh
Thermal correction to Enthalpy 0.230643 Eh
Thermal correction to Gibbs Free Energy 0.171630 Eh
Sum of electronic and zero-point Energies -1459.685718 Eh
Sum of electronic and thermal Energies -1459.671429 Eh
Sum of electronic and thermal Enthalpies -1459.670485 Eh
Sum of electronic and thermal Free Energies -1459.729497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.4051 0.0000 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8243 -102.3716 -112.3151 0.0014 3.7765 0.0005

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