GENERAL INFO

Title: 000013129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -476.331537237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6208 -2.5733 -0.0898 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1141 -30.9112 -32.5229 -2.8253 -0.1092 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -476.331538869 Eh
Zero-point correction 0.042632 Eh
Thermal correction to Energy 0.048488 Eh
Thermal correction to Enthalpy 0.049433 Eh
Thermal correction to Gibbs Free Energy 0.012631 Eh
Sum of electronic and zero-point Energies -476.288907 Eh
Sum of electronic and thermal Energies -476.283050 Eh
Sum of electronic and thermal Enthalpies -476.282106 Eh
Sum of electronic and thermal Free Energies -476.318908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6601 2.5651 -0.0006 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0459 -31.0180 -32.5238 -2.8802 -0.0029 0.0041

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