GENERAL INFO

Title: 000013131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1956.45101627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0020 1.9324 -0.9063 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3024 -68.9174 -67.9114 -3.1799 0.4922 -0.3156

JOB |

Energies

Energy Value Units
SCF Done: -1956.45101405 Eh
Zero-point correction 0.064640 Eh
Thermal correction to Energy 0.073271 Eh
Thermal correction to Enthalpy 0.074215 Eh
Thermal correction to Gibbs Free Energy 0.030026 Eh
Sum of electronic and zero-point Energies -1956.386374 Eh
Sum of electronic and thermal Energies -1956.377743 Eh
Sum of electronic and thermal Enthalpies -1956.376799 Eh
Sum of electronic and thermal Free Energies -1956.420988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2137 -2.0512 -1.1428 2.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0816 -66.5766 -67.5982 -1.7754 -0.3276 0.9626

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