GENERAL INFO

Title: 000038306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24999
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: -3678.26292500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 -0.9094 0.0015 1.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3943 -157.7446 -155.4804 -0.3456 -0.0008 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -3678.26292476 Eh
Zero-point correction 0.110231 Eh
Thermal correction to Energy 0.127712 Eh
Thermal correction to Enthalpy 0.128656 Eh
Thermal correction to Gibbs Free Energy 0.062403 Eh
Sum of electronic and zero-point Energies -3678.152694 Eh
Sum of electronic and thermal Energies -3678.135213 Eh
Sum of electronic and thermal Enthalpies -3678.134269 Eh
Sum of electronic and thermal Free Energies -3678.200522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6940 -0.9108 0.0007 1.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4240 -157.6068 -155.4804 -0.3406 0.0002 0.0026

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