GENERAL INFO

Title: 000155674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1235.68981694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8232 -4.6402 -1.0219 6.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9423 -132.4136 -125.5294 1.9616 3.3916 17.0357

JOB |

Energies

Energy Value Units
SCF Done: -1235.68981797 Eh
Zero-point correction 0.284046 Eh
Thermal correction to Energy 0.305953 Eh
Thermal correction to Enthalpy 0.306897 Eh
Thermal correction to Gibbs Free Energy 0.230060 Eh
Sum of electronic and zero-point Energies -1235.405772 Eh
Sum of electronic and thermal Energies -1235.383865 Eh
Sum of electronic and thermal Enthalpies -1235.382921 Eh
Sum of electronic and thermal Free Energies -1235.459758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4818 4.0536 -2.9397 6.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0828 -112.1313 -147.4070 -0.8364 -1.5458 2.1917

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