GENERAL INFO

Title: 000278835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8F3N3
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: -848.654743647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9862 3.7790 -0.4868 6.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0339 -82.8345 -94.4115 -7.9731 0.6023 -0.7417

JOB |

Energies

Energy Value Units
SCF Done: -848.654734856 Eh
Zero-point correction 0.168723 Eh
Thermal correction to Energy 0.181571 Eh
Thermal correction to Enthalpy 0.182515 Eh
Thermal correction to Gibbs Free Energy 0.129594 Eh
Sum of electronic and zero-point Energies -848.486012 Eh
Sum of electronic and thermal Energies -848.473164 Eh
Sum of electronic and thermal Enthalpies -848.472220 Eh
Sum of electronic and thermal Free Energies -848.525141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0602 3.7114 0.0040 6.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2966 -83.2304 -94.4527 7.9982 0.0013 0.0156

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