GENERAL INFO

Title: 000150188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 4 F 1
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: -2055.61032266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 1.5509 0.4345 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2616 -75.0225 -71.7571 -0.3298 0.1261 -0.1198

JOB |

Energies

Energy Value Units
SCF Done: -2055.61029459 Eh
Zero-point correction 0.057207 Eh
Thermal correction to Energy 0.066516 Eh
Thermal correction to Enthalpy 0.067460 Eh
Thermal correction to Gibbs Free Energy 0.020717 Eh
Sum of electronic and zero-point Energies -2055.553088 Eh
Sum of electronic and thermal Energies -2055.543779 Eh
Sum of electronic and thermal Enthalpies -2055.542834 Eh
Sum of electronic and thermal Free Energies -2055.589578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1772 -1.4274 0.7248 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0995 -75.0400 -72.1067 -0.7710 0.9299 0.9468

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