GENERAL INFO

Title: 000092392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7
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: -3678.27039448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7837 0.9054 -0.0072 1.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0927 -156.8152 -155.4754 4.4713 -0.0354 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -3678.27036205 Eh
Zero-point correction 0.110043 Eh
Thermal correction to Energy 0.128525 Eh
Thermal correction to Enthalpy 0.129469 Eh
Thermal correction to Gibbs Free Energy 0.060102 Eh
Sum of electronic and zero-point Energies -3678.160319 Eh
Sum of electronic and thermal Energies -3678.141837 Eh
Sum of electronic and thermal Enthalpies -3678.140893 Eh
Sum of electronic and thermal Free Energies -3678.210260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8132 0.8792 0.0008 1.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1816 -156.3975 -155.4757 4.3161 0.0036 0.0001

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