GENERAL INFO

Title: 000019076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13108
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: -1459.89855187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 2.6426 -0.0016 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5175 -106.8838 -100.8728 1.3434 -4.8703 -0.6655

JOB |

Energies

Energy Value Units
SCF Done: -1459.89846628 Eh
Zero-point correction 0.214429 Eh
Thermal correction to Energy 0.228970 Eh
Thermal correction to Enthalpy 0.229914 Eh
Thermal correction to Gibbs Free Energy 0.169859 Eh
Sum of electronic and zero-point Energies -1459.684038 Eh
Sum of electronic and thermal Energies -1459.669496 Eh
Sum of electronic and thermal Enthalpies -1459.668552 Eh
Sum of electronic and thermal Free Energies -1459.728607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 2.6170 0.3691 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3548 -105.7864 -100.9756 -0.4998 -5.4705 -0.0547

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