GENERAL INFO

Title: 000144255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 4 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: -759.934406627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8694 -3.0287 0.0045 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1013 -67.6553 -73.5244 9.2705 0.0016 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -759.934390881 Eh
Zero-point correction 0.091912 Eh
Thermal correction to Energy 0.102886 Eh
Thermal correction to Enthalpy 0.103830 Eh
Thermal correction to Gibbs Free Energy 0.054109 Eh
Sum of electronic and zero-point Energies -759.842478 Eh
Sum of electronic and thermal Energies -759.831505 Eh
Sum of electronic and thermal Enthalpies -759.830561 Eh
Sum of electronic and thermal Free Energies -759.880282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9727 2.9972 -0.0010 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0448 -68.2318 -73.5244 -10.7705 0.0001 0.0012

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