GENERAL INFO

Title: 000010420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -231.703001427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7271 2.7506 0.0007 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7571 -20.8907 -20.9530 -1.8638 0.0021 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -231.703003020 Eh
Zero-point correction 0.037104 Eh
Thermal correction to Energy 0.041192 Eh
Thermal correction to Enthalpy 0.042136 Eh
Thermal correction to Gibbs Free Energy 0.010769 Eh
Sum of electronic and zero-point Energies -231.665899 Eh
Sum of electronic and thermal Energies -231.661811 Eh
Sum of electronic and thermal Enthalpies -231.660867 Eh
Sum of electronic and thermal Free Energies -231.692234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6719 2.7844 0.0007 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4336 -20.9295 -20.9530 1.1484 0.0005 0.0014

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