GENERAL INFO

Title: 000009753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 2
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: -356.510609030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 3.7008 -0.1141 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6503 -36.7328 -34.3754 0.1695 5.1295 0.0722

JOB |

Energies

Energy Value Units
SCF Done: -356.510607654 Eh
Zero-point correction 0.115711 Eh
Thermal correction to Energy 0.122756 Eh
Thermal correction to Enthalpy 0.123701 Eh
Thermal correction to Gibbs Free Energy 0.083808 Eh
Sum of electronic and zero-point Energies -356.394896 Eh
Sum of electronic and thermal Energies -356.387851 Eh
Sum of electronic and thermal Enthalpies -356.386907 Eh
Sum of electronic and thermal Free Energies -356.426800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -3.7025 0.0172 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5745 -36.5491 -34.4492 -0.0250 -5.1779 0.0083

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