GENERAL INFO

Title: 000284022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6F6N2
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: -901.725577282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1856 -2.2648 2.8656 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5834 -73.3302 -70.4339 -3.6299 -1.3070 -0.6514

JOB |

Energies

Energy Value Units
SCF Done: -901.725503616 Eh
Zero-point correction 0.118443 Eh
Thermal correction to Energy 0.131503 Eh
Thermal correction to Enthalpy 0.132448 Eh
Thermal correction to Gibbs Free Energy 0.079180 Eh
Sum of electronic and zero-point Energies -901.607061 Eh
Sum of electronic and thermal Energies -901.594000 Eh
Sum of electronic and thermal Enthalpies -901.593056 Eh
Sum of electronic and thermal Free Energies -901.646324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 1.9511 2.9470 4.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4740 -75.2570 -70.5103 3.5837 0.4446 -1.1803

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