GENERAL INFO

Title: 000009667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5867
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: -476.323303586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 2.9787 2.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9589 -32.5954 -31.0791 -2.6884 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -476.323303395 Eh
Zero-point correction 0.043155 Eh
Thermal correction to Energy 0.049023 Eh
Thermal correction to Enthalpy 0.049967 Eh
Thermal correction to Gibbs Free Energy 0.012769 Eh
Sum of electronic and zero-point Energies -476.280148 Eh
Sum of electronic and thermal Energies -476.274280 Eh
Sum of electronic and thermal Enthalpies -476.273336 Eh
Sum of electronic and thermal Free Energies -476.310535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.9787 2.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9457 -32.6086 -31.1982 2.6990 0.0000 0.0000

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