GENERAL INFO

Title: 000108923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 3 N 3 O 2
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: -1038.23238786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4077 2.7287 -0.0023 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6291 -93.6083 -111.6492 5.5805 -0.0041 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1038.23238705 Eh
Zero-point correction 0.203578 Eh
Thermal correction to Energy 0.220451 Eh
Thermal correction to Enthalpy 0.221395 Eh
Thermal correction to Gibbs Free Energy 0.158730 Eh
Sum of electronic and zero-point Energies -1038.028809 Eh
Sum of electronic and thermal Energies -1038.011936 Eh
Sum of electronic and thermal Enthalpies -1038.010992 Eh
Sum of electronic and thermal Free Energies -1038.073657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4118 2.7235 -0.0001 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6081 -93.6422 -111.6492 5.5699 -0.0035 0.0015

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