GENERAL INFO

Title: 000049787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -565.034547402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1037 0.1826 -1.2830 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6520 -49.7285 -52.0842 -1.6261 2.4785 3.8116

JOB |

Energies

Energy Value Units
SCF Done: -565.034542521 Eh
Zero-point correction 0.118605 Eh
Thermal correction to Energy 0.127283 Eh
Thermal correction to Enthalpy 0.128227 Eh
Thermal correction to Gibbs Free Energy 0.084585 Eh
Sum of electronic and zero-point Energies -564.915937 Eh
Sum of electronic and thermal Energies -564.907260 Eh
Sum of electronic and thermal Enthalpies -564.906316 Eh
Sum of electronic and thermal Free Energies -564.949958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1727 -0.0618 -1.1152 3.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9687 -48.8640 -52.5500 -1.5016 -2.4468 -3.3360

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