GENERAL INFO

Title: 000138734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 O 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: -2528.90919920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 4.8867 -1.2226 5.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5807 -134.1011 -143.2794 -1.4665 -6.2737 -2.6858

JOB |

Energies

Energy Value Units
SCF Done: -2528.90923153 Eh
Zero-point correction 0.203130 Eh
Thermal correction to Energy 0.222350 Eh
Thermal correction to Enthalpy 0.223294 Eh
Thermal correction to Gibbs Free Energy 0.150978 Eh
Sum of electronic and zero-point Energies -2528.706101 Eh
Sum of electronic and thermal Energies -2528.686881 Eh
Sum of electronic and thermal Enthalpies -2528.685937 Eh
Sum of electronic and thermal Free Energies -2528.758253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -0.1231 5.0360 5.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1197 -143.4575 -131.3828 5.4875 0.1215 -0.2965

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