GENERAL INFO

Title: 000136272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 1 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: -269.744220721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2592 -0.1187 -0.0002 2.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4886 -23.7313 -28.5157 2.3657 0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -269.744220801 Eh
Zero-point correction 0.041777 Eh
Thermal correction to Energy 0.046722 Eh
Thermal correction to Enthalpy 0.047666 Eh
Thermal correction to Gibbs Free Energy 0.014033 Eh
Sum of electronic and zero-point Energies -269.702444 Eh
Sum of electronic and thermal Energies -269.697499 Eh
Sum of electronic and thermal Enthalpies -269.696554 Eh
Sum of electronic and thermal Free Energies -269.730187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2589 0.1235 0.0002 2.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2700 -23.7415 -28.5157 -2.4240 -0.0007 0.0006

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