GENERAL INFO

Title: 000078999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 6 N 1
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: -808.452157592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3617 4.0175 1.8899 4.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6391 -60.9591 -60.7307 -0.3060 2.6057 -0.7070

JOB |

Energies

Energy Value Units
SCF Done: -808.452131855 Eh
Zero-point correction 0.098719 Eh
Thermal correction to Energy 0.110123 Eh
Thermal correction to Enthalpy 0.111067 Eh
Thermal correction to Gibbs Free Energy 0.059587 Eh
Sum of electronic and zero-point Energies -808.353413 Eh
Sum of electronic and thermal Energies -808.342009 Eh
Sum of electronic and thermal Enthalpies -808.341065 Eh
Sum of electronic and thermal Free Energies -808.392545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 4.2875 -1.1328 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9821 -59.8420 -59.8749 1.5300 1.0675 0.0849

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