GENERAL INFO

Title: 000015857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 3 N 3 O 4
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: -1263.28404518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6718 2.7163 -2.8069 6.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4110 -148.3538 -129.9352 -8.8844 4.7316 -6.5602

JOB |

Energies

Energy Value Units
SCF Done: -1263.28406249 Eh
Zero-point correction 0.200535 Eh
Thermal correction to Energy 0.219837 Eh
Thermal correction to Enthalpy 0.220781 Eh
Thermal correction to Gibbs Free Energy 0.149581 Eh
Sum of electronic and zero-point Energies -1263.083527 Eh
Sum of electronic and thermal Energies -1263.064226 Eh
Sum of electronic and thermal Enthalpies -1263.063282 Eh
Sum of electronic and thermal Free Energies -1263.134482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5093 3.1470 -2.6785 6.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9969 -146.6415 -130.4762 -8.2016 4.1968 -7.1707

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