GENERAL INFO

Title: 000138075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 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: -514.329589192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0009 -2.8371 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8975 -40.3288 -33.6042 -0.0017 -0.0025 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -514.329589191 Eh
Zero-point correction 0.047336 Eh
Thermal correction to Energy 0.053669 Eh
Thermal correction to Enthalpy 0.054613 Eh
Thermal correction to Gibbs Free Energy 0.016877 Eh
Sum of electronic and zero-point Energies -514.282253 Eh
Sum of electronic and thermal Energies -514.275920 Eh
Sum of electronic and thermal Enthalpies -514.274976 Eh
Sum of electronic and thermal Free Energies -514.312712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 2.8371 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8975 -40.3288 -33.5313 0.0007 -0.0004 -0.0001

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