GENERAL INFO

Title: 000077685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 F 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: -1434.32798623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 -1.9426 0.1572 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1000 -65.2015 -63.3576 1.8397 3.3226 1.9426

JOB |

Energies

Energy Value Units
SCF Done: -1434.32797560 Eh
Zero-point correction 0.051572 Eh
Thermal correction to Energy 0.061025 Eh
Thermal correction to Enthalpy 0.061970 Eh
Thermal correction to Gibbs Free Energy 0.015328 Eh
Sum of electronic and zero-point Energies -1434.276404 Eh
Sum of electronic and thermal Energies -1434.266950 Eh
Sum of electronic and thermal Enthalpies -1434.266006 Eh
Sum of electronic and thermal Free Energies -1434.312648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5706 1.9182 -0.3344 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3457 -65.2711 -63.9538 -3.0355 -3.1103 2.0809

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