GENERAL INFO

Title: 000026789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -811.822252658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6454 1.2273 1.3581 8.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5150 -82.5958 -84.2807 0.6109 -1.4279 9.2561

JOB |

Energies

Energy Value Units
SCF Done: -811.822269908 Eh
Zero-point correction 0.184090 Eh
Thermal correction to Energy 0.198764 Eh
Thermal correction to Enthalpy 0.199708 Eh
Thermal correction to Gibbs Free Energy 0.140342 Eh
Sum of electronic and zero-point Energies -811.638179 Eh
Sum of electronic and thermal Energies -811.623506 Eh
Sum of electronic and thermal Enthalpies -811.622562 Eh
Sum of electronic and thermal Free Energies -811.681928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6277 1.9107 -0.0749 8.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5701 -74.0411 -92.7327 -0.8919 -0.4982 -0.9649

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