GENERAL INFO

Title: 000035149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 6 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: -992.707976209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 -4.4536 -0.0641 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0364 -77.9833 -82.1700 0.0679 -0.0239 0.2995

JOB |

Energies

Energy Value Units
SCF Done: -992.707976176 Eh
Zero-point correction 0.094774 Eh
Thermal correction to Energy 0.106042 Eh
Thermal correction to Enthalpy 0.106986 Eh
Thermal correction to Gibbs Free Energy 0.056865 Eh
Sum of electronic and zero-point Energies -992.613203 Eh
Sum of electronic and thermal Energies -992.601934 Eh
Sum of electronic and thermal Enthalpies -992.600990 Eh
Sum of electronic and thermal Free Energies -992.651111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 4.4534 0.0746 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0362 -77.4823 -82.1683 -0.0902 0.0032 0.3202

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