GENERAL INFO

Title: 000067995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 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: -660.779805296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.1245 0.0007 0.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3765 -58.0405 -70.1167 0.1603 0.0177 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -660.779805680 Eh
Zero-point correction 0.100235 Eh
Thermal correction to Energy 0.109446 Eh
Thermal correction to Enthalpy 0.110390 Eh
Thermal correction to Gibbs Free Energy 0.065180 Eh
Sum of electronic and zero-point Energies -660.679571 Eh
Sum of electronic and thermal Energies -660.670360 Eh
Sum of electronic and thermal Enthalpies -660.669415 Eh
Sum of electronic and thermal Free Energies -660.714625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 0.1255 -0.0012 0.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6357 -58.0391 -70.1167 -0.0640 -0.0015 0.0003

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