GENERAL INFO

Title: 000129217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 O 1
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: -3753.38605054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0320 -0.6456 1.4238 1.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8576 -160.2535 -162.2748 -2.0953 2.2085 -0.1131

JOB |

Energies

Energy Value Units
SCF Done: -3753.38609635 Eh
Zero-point correction 0.113418 Eh
Thermal correction to Energy 0.132976 Eh
Thermal correction to Enthalpy 0.133920 Eh
Thermal correction to Gibbs Free Energy 0.061960 Eh
Sum of electronic and zero-point Energies -3753.272678 Eh
Sum of electronic and thermal Energies -3753.253120 Eh
Sum of electronic and thermal Enthalpies -3753.252176 Eh
Sum of electronic and thermal Free Energies -3753.324137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 1.1983 -0.9549 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6596 -160.4175 -161.9270 2.6045 -0.8492 0.6420

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