GENERAL INFO

Title: 000230813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl4
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: -2377.39592487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4793 0.8168 0.1523 6.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0545 -126.1121 -137.0824 0.4902 -0.0022 0.6135

JOB |

Energies

Energy Value Units
SCF Done: -2377.39592999 Eh
Zero-point correction 0.172231 Eh
Thermal correction to Energy 0.189285 Eh
Thermal correction to Enthalpy 0.190229 Eh
Thermal correction to Gibbs Free Energy 0.124266 Eh
Sum of electronic and zero-point Energies -2377.223699 Eh
Sum of electronic and thermal Energies -2377.206645 Eh
Sum of electronic and thermal Enthalpies -2377.205701 Eh
Sum of electronic and thermal Free Energies -2377.271664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4859 0.7780 0.0009 6.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3476 -125.9834 -137.1118 -1.6111 -0.0405 0.1053

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