GENERAL INFO

Title: 000295992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F3N2
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: -832.652184881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3929 4.2156 -0.2101 6.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7274 -84.3338 -93.7682 -2.5467 0.1566 -0.4102

JOB |

Energies

Energy Value Units
SCF Done: -832.652183102 Eh
Zero-point correction 0.182584 Eh
Thermal correction to Energy 0.195070 Eh
Thermal correction to Enthalpy 0.196014 Eh
Thermal correction to Gibbs Free Energy 0.143165 Eh
Sum of electronic and zero-point Energies -832.469599 Eh
Sum of electronic and thermal Energies -832.457113 Eh
Sum of electronic and thermal Enthalpies -832.456169 Eh
Sum of electronic and thermal Free Energies -832.509018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4655 4.1392 0.1961 6.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6395 -84.8115 -93.7700 2.1432 0.1135 0.3778

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