GENERAL INFO

Title: 000145613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79227
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: -759.930726622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2098 -5.9651 -0.0025 6.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2169 -75.1592 -73.5272 5.0400 -0.0029 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -759.930754661 Eh
Zero-point correction 0.091808 Eh
Thermal correction to Energy 0.102784 Eh
Thermal correction to Enthalpy 0.103728 Eh
Thermal correction to Gibbs Free Energy 0.054031 Eh
Sum of electronic and zero-point Energies -759.838946 Eh
Sum of electronic and thermal Energies -759.827971 Eh
Sum of electronic and thermal Enthalpies -759.827027 Eh
Sum of electronic and thermal Free Energies -759.876723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8724 -6.1346 -0.0007 6.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2449 -74.8002 -73.5273 5.6438 -0.0014 -0.0016

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