GENERAL INFO

Title: 000050569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 3 N 5 O 1
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: -1071.17869761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 2.1332 2.8710 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8527 -122.5448 -118.9634 -13.7250 8.5497 -2.7530

JOB |

Energies

Energy Value Units
SCF Done: -1071.17869315 Eh
Zero-point correction 0.186845 Eh
Thermal correction to Energy 0.204108 Eh
Thermal correction to Enthalpy 0.205052 Eh
Thermal correction to Gibbs Free Energy 0.138078 Eh
Sum of electronic and zero-point Energies -1070.991848 Eh
Sum of electronic and thermal Energies -1070.974586 Eh
Sum of electronic and thermal Enthalpies -1070.973641 Eh
Sum of electronic and thermal Free Energies -1071.040615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0978 -2.0016 -2.9384 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6325 -122.3882 -118.9759 14.3183 -7.8046 -3.3026

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