GENERAL INFO

Title: 000013040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 5 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: -782.968813333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4294 -0.0270 -0.0004 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4415 -75.3142 -64.6094 0.1011 0.0020 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -782.968813433 Eh
Zero-point correction 0.074020 Eh
Thermal correction to Energy 0.084691 Eh
Thermal correction to Enthalpy 0.085635 Eh
Thermal correction to Gibbs Free Energy 0.038103 Eh
Sum of electronic and zero-point Energies -782.894793 Eh
Sum of electronic and thermal Energies -782.884122 Eh
Sum of electronic and thermal Enthalpies -782.883178 Eh
Sum of electronic and thermal Free Energies -782.930711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4294 0.0027 0.0004 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5121 -75.3148 -64.6094 0.0115 0.0017 -0.0004

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