GENERAL INFO

Title: 000114370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -925.007509059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0915 -0.7301 0.0015 4.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7759 -87.9657 -76.5863 -0.4448 0.0037 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -925.007519865 Eh
Zero-point correction 0.162503 Eh
Thermal correction to Energy 0.174726 Eh
Thermal correction to Enthalpy 0.175670 Eh
Thermal correction to Gibbs Free Energy 0.124805 Eh
Sum of electronic and zero-point Energies -924.845017 Eh
Sum of electronic and thermal Energies -924.832794 Eh
Sum of electronic and thermal Enthalpies -924.831850 Eh
Sum of electronic and thermal Free Energies -924.882715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0733 -0.8253 -0.0014 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5467 -87.9104 -76.5860 0.7795 0.0022 0.0199

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