GENERAL INFO

Title: 000177181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105150
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: -3753.38964805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1177 0.8848 0.0006 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2996 -167.4247 -159.2923 -2.0145 -0.0010 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -3753.38964960 Eh
Zero-point correction 0.113685 Eh
Thermal correction to Energy 0.133197 Eh
Thermal correction to Enthalpy 0.134141 Eh
Thermal correction to Gibbs Free Energy 0.061411 Eh
Sum of electronic and zero-point Energies -3753.275964 Eh
Sum of electronic and thermal Energies -3753.256453 Eh
Sum of electronic and thermal Enthalpies -3753.255508 Eh
Sum of electronic and thermal Free Energies -3753.328238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1154 0.8928 -0.0001 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7799 -167.4731 -159.2923 -2.1418 0.0002 0.0011

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