GENERAL INFO

Title: 000069677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 3 N 2
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: -561.442734945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.8714 0.0013 2.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7836 -50.0562 -46.8609 0.0045 0.0001 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -561.442734945 Eh
Zero-point correction 0.050160 Eh
Thermal correction to Energy 0.056830 Eh
Thermal correction to Enthalpy 0.057774 Eh
Thermal correction to Gibbs Free Energy 0.018612 Eh
Sum of electronic and zero-point Energies -561.392575 Eh
Sum of electronic and thermal Energies -561.385905 Eh
Sum of electronic and thermal Enthalpies -561.384961 Eh
Sum of electronic and thermal Free Energies -561.424123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.8714 0.0013 2.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7836 -50.1110 -46.8609 0.0003 0.0001 -0.0033

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