GENERAL INFO

Title: 000136503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69557
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: -393.308835507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8894 2.0569 0.4308 2.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1087 -40.8706 -38.9522 -3.8604 -0.1283 -0.6587

JOB |

Energies

Energy Value Units
SCF Done: -393.308850479 Eh
Zero-point correction 0.096153 Eh
Thermal correction to Energy 0.103207 Eh
Thermal correction to Enthalpy 0.104151 Eh
Thermal correction to Gibbs Free Energy 0.064861 Eh
Sum of electronic and zero-point Energies -393.212698 Eh
Sum of electronic and thermal Energies -393.205643 Eh
Sum of electronic and thermal Enthalpies -393.204699 Eh
Sum of electronic and thermal Free Energies -393.243989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8921 -1.5785 1.3837 2.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4026 -39.8919 -40.0453 2.0528 -3.0578 1.0406

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