GENERAL INFO

Title: 000016736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12208
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: -771.373537039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5840 0.6639 -0.0023 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5704 -59.0445 -84.7568 -2.8197 0.0101 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -771.373527877 Eh
Zero-point correction 0.135008 Eh
Thermal correction to Energy 0.146044 Eh
Thermal correction to Enthalpy 0.146988 Eh
Thermal correction to Gibbs Free Energy 0.098429 Eh
Sum of electronic and zero-point Energies -771.238520 Eh
Sum of electronic and thermal Energies -771.227484 Eh
Sum of electronic and thermal Enthalpies -771.226539 Eh
Sum of electronic and thermal Free Energies -771.275098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5744 0.7135 0.0001 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5565 -59.0467 -84.7566 -2.9564 0.0060 -0.0034

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