GENERAL INFO

Title: 000244542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F6N3
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: -992.744448033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 -7.6329 -0.0587 7.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4882 -65.7250 -85.3300 5.1251 -0.2887 0.0362

JOB |

Energies

Energy Value Units
SCF Done: -992.744448714 Eh
Zero-point correction 0.097754 Eh
Thermal correction to Energy 0.110167 Eh
Thermal correction to Enthalpy 0.111111 Eh
Thermal correction to Gibbs Free Energy 0.057909 Eh
Sum of electronic and zero-point Energies -992.646695 Eh
Sum of electronic and thermal Energies -992.634282 Eh
Sum of electronic and thermal Enthalpies -992.633338 Eh
Sum of electronic and thermal Free Energies -992.686540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7943 7.7280 -0.0176 7.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1106 -64.6306 -85.3222 3.3377 -0.0249 0.0296

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