GENERAL INFO

Title: 000019821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15291
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: -2113.46406752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1762 -0.1566 0.0545 0.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9406 -94.3406 -94.3905 7.1075 0.0119 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -2113.46407698 Eh
Zero-point correction 0.177444 Eh
Thermal correction to Energy 0.191665 Eh
Thermal correction to Enthalpy 0.192609 Eh
Thermal correction to Gibbs Free Energy 0.132594 Eh
Sum of electronic and zero-point Energies -2113.286633 Eh
Sum of electronic and thermal Energies -2113.272412 Eh
Sum of electronic and thermal Enthalpies -2113.271468 Eh
Sum of electronic and thermal Free Energies -2113.331483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1738 -0.1620 -0.0452 0.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0135 -94.1606 -94.3878 -6.6396 0.4035 -0.0320

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