GENERAL INFO

Title: 000147066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 F 1 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: -367.906822158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5829 -2.5916 0.3009 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0698 -46.6277 -39.6715 -1.8363 -4.9605 -1.5583

JOB |

Energies

Energy Value Units
SCF Done: -367.906822344 Eh
Zero-point correction 0.155668 Eh
Thermal correction to Energy 0.165088 Eh
Thermal correction to Enthalpy 0.166032 Eh
Thermal correction to Gibbs Free Energy 0.121268 Eh
Sum of electronic and zero-point Energies -367.751154 Eh
Sum of electronic and thermal Energies -367.741734 Eh
Sum of electronic and thermal Enthalpies -367.740790 Eh
Sum of electronic and thermal Free Energies -367.785554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4765 -2.6233 -0.6791 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9726 -46.7439 -39.8633 2.2994 -4.9381 0.7911

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