GENERAL INFO

Title: 000144816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -393.364948423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9500 0.0001 0.1602 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3548 -34.6175 -43.5044 0.0003 -0.0702 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -393.364949485 Eh
Zero-point correction 0.098181 Eh
Thermal correction to Energy 0.104448 Eh
Thermal correction to Enthalpy 0.105392 Eh
Thermal correction to Gibbs Free Energy 0.067087 Eh
Sum of electronic and zero-point Energies -393.266769 Eh
Sum of electronic and thermal Energies -393.260501 Eh
Sum of electronic and thermal Enthalpies -393.259557 Eh
Sum of electronic and thermal Free Energies -393.297863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9491 0.0000 -0.1759 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9011 -34.6175 -43.5197 0.0000 0.0500 0.0001

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