GENERAL INFO

Title: 000170416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -515.591114281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4776 2.0808 -2.5832 3.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9639 -41.1655 -37.9002 3.8033 1.1158 -0.3378

JOB |

Energies

Energy Value Units
SCF Done: -515.591107147 Eh
Zero-point correction 0.070095 Eh
Thermal correction to Energy 0.077438 Eh
Thermal correction to Enthalpy 0.078382 Eh
Thermal correction to Gibbs Free Energy 0.038203 Eh
Sum of electronic and zero-point Energies -515.521012 Eh
Sum of electronic and thermal Energies -515.513669 Eh
Sum of electronic and thermal Enthalpies -515.512725 Eh
Sum of electronic and thermal Free Energies -515.552905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5040 2.4064 -2.2656 3.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9998 -41.1764 -38.1187 3.5518 1.6570 -0.6221

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