GENERAL INFO

Title: 000155688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 6
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: -2951.28658850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 2.0576 -0.7218 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8416 -102.4102 -104.4127 0.3624 0.0476 -2.4792

JOB |

Energies

Energy Value Units
SCF Done: -2951.28656537 Eh
Zero-point correction 0.057374 Eh
Thermal correction to Energy 0.069278 Eh
Thermal correction to Enthalpy 0.070222 Eh
Thermal correction to Gibbs Free Energy 0.017675 Eh
Sum of electronic and zero-point Energies -2951.229191 Eh
Sum of electronic and thermal Energies -2951.217287 Eh
Sum of electronic and thermal Enthalpies -2951.216343 Eh
Sum of electronic and thermal Free Energies -2951.268890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0441 -2.0562 -0.8025 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7142 -102.0831 -104.1948 0.4690 -0.0506 2.7124

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