GENERAL INFO

Title: 000051353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 4
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: -2113.47060049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3418 2.6074 1.0719 3.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9245 -97.4542 -93.6240 -2.8550 -9.0323 0.9114

JOB |

Energies

Energy Value Units
SCF Done: -2113.47056867 Eh
Zero-point correction 0.178139 Eh
Thermal correction to Energy 0.192082 Eh
Thermal correction to Enthalpy 0.193026 Eh
Thermal correction to Gibbs Free Energy 0.132995 Eh
Sum of electronic and zero-point Energies -2113.292429 Eh
Sum of electronic and thermal Energies -2113.278487 Eh
Sum of electronic and thermal Enthalpies -2113.277543 Eh
Sum of electronic and thermal Free Energies -2113.337574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -2.3749 -1.5609 3.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2120 -97.1532 -92.7002 1.2612 9.0125 0.6435

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