GENERAL INFO

Title: 000019345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 3
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: -771.383541341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9248 3.6145 -0.0069 7.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2139 -70.7975 -84.7675 -0.8111 0.0195 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -771.383542804 Eh
Zero-point correction 0.135361 Eh
Thermal correction to Energy 0.146139 Eh
Thermal correction to Enthalpy 0.147083 Eh
Thermal correction to Gibbs Free Energy 0.098893 Eh
Sum of electronic and zero-point Energies -771.248182 Eh
Sum of electronic and thermal Energies -771.237404 Eh
Sum of electronic and thermal Enthalpies -771.236460 Eh
Sum of electronic and thermal Free Energies -771.284650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9407 -3.5839 0.0019 7.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6138 -71.1368 -84.7675 0.8848 -0.0109 -0.0041

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