GENERAL INFO

Title: 000069982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -441.606862616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0871 1.0458 0.2199 5.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3390 -45.0889 -54.1662 0.3831 -0.4684 0.0614

JOB |

Energies

Energy Value Units
SCF Done: -441.606860448 Eh
Zero-point correction 0.122478 Eh
Thermal correction to Energy 0.130995 Eh
Thermal correction to Enthalpy 0.131939 Eh
Thermal correction to Gibbs Free Energy 0.089347 Eh
Sum of electronic and zero-point Energies -441.484382 Eh
Sum of electronic and thermal Energies -441.475866 Eh
Sum of electronic and thermal Enthalpies -441.474922 Eh
Sum of electronic and thermal Free Energies -441.517513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1041 0.9835 0.0134 5.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0650 -45.0999 -54.1902 -0.5021 0.0392 0.0074

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