GENERAL INFO

Title: 000091633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58984
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: -3678.26759120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 -0.6142 -1.2559 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9690 -159.5725 -156.9142 1.6497 -4.4015 -0.8938

JOB |

Energies

Energy Value Units
SCF Done: -3678.26755483 Eh
Zero-point correction 0.110091 Eh
Thermal correction to Energy 0.128564 Eh
Thermal correction to Enthalpy 0.129508 Eh
Thermal correction to Gibbs Free Energy 0.059809 Eh
Sum of electronic and zero-point Energies -3678.157464 Eh
Sum of electronic and thermal Energies -3678.138991 Eh
Sum of electronic and thermal Enthalpies -3678.138047 Eh
Sum of electronic and thermal Free Energies -3678.207746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 0.7261 1.1964 1.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3205 -159.5800 -156.2382 -1.3346 4.4902 -0.5992

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