GENERAL INFO

Title: 000133085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 3 N 4 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: -1285.83637533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5768 -1.1018 1.2278 6.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4315 -144.5106 -144.9622 15.2833 1.4971 -9.1214

JOB |

Energies

Energy Value Units
SCF Done: -1285.83645523 Eh
Zero-point correction 0.276440 Eh
Thermal correction to Energy 0.298299 Eh
Thermal correction to Enthalpy 0.299244 Eh
Thermal correction to Gibbs Free Energy 0.220976 Eh
Sum of electronic and zero-point Energies -1285.560015 Eh
Sum of electronic and thermal Energies -1285.538156 Eh
Sum of electronic and thermal Enthalpies -1285.537212 Eh
Sum of electronic and thermal Free Energies -1285.615479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5188 1.4938 1.1212 6.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5126 -138.5059 -150.3551 14.1057 -7.7012 5.5213

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