GENERAL INFO

Title: 000267661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F3N3O
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: -884.596186991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5258 -0.3302 -0.0007 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0917 -88.9811 -93.9332 7.6288 -0.0014 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -884.596196189 Eh
Zero-point correction 0.145793 Eh
Thermal correction to Energy 0.158658 Eh
Thermal correction to Enthalpy 0.159602 Eh
Thermal correction to Gibbs Free Energy 0.104784 Eh
Sum of electronic and zero-point Energies -884.450403 Eh
Sum of electronic and thermal Energies -884.437538 Eh
Sum of electronic and thermal Enthalpies -884.436594 Eh
Sum of electronic and thermal Free Energies -884.491412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5294 -0.3023 0.0007 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8051 -89.1547 -93.9332 -7.6936 -0.0012 -0.0011

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