GENERAL INFO

Title: 000068519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 N 1 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: -1043.03123819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2835 -1.2244 -0.8550 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7625 -112.0298 -115.1365 16.6994 13.4205 -3.9859

JOB |

Energies

Energy Value Units
SCF Done: -1043.03124529 Eh
Zero-point correction 0.211138 Eh
Thermal correction to Energy 0.228494 Eh
Thermal correction to Enthalpy 0.229438 Eh
Thermal correction to Gibbs Free Energy 0.163170 Eh
Sum of electronic and zero-point Energies -1042.820107 Eh
Sum of electronic and thermal Energies -1042.802751 Eh
Sum of electronic and thermal Enthalpies -1042.801807 Eh
Sum of electronic and thermal Free Energies -1042.868075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2641 -1.3194 0.8343 5.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1556 -112.6483 -114.1249 -17.8660 11.9276 3.9391

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