GENERAL INFO

Title: 000031157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 F 3 N 2 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: -1213.68661035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3379 1.3015 -2.0921 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1226 -119.8736 -128.8504 7.2346 -3.4949 -2.6110

JOB |

Energies

Energy Value Units
SCF Done: -1213.68660396 Eh
Zero-point correction 0.267417 Eh
Thermal correction to Energy 0.287021 Eh
Thermal correction to Enthalpy 0.287965 Eh
Thermal correction to Gibbs Free Energy 0.218705 Eh
Sum of electronic and zero-point Energies -1213.419187 Eh
Sum of electronic and thermal Energies -1213.399583 Eh
Sum of electronic and thermal Enthalpies -1213.398639 Eh
Sum of electronic and thermal Free Energies -1213.467899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0829 -1.4906 2.2308 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4452 -119.2429 -128.4887 -1.9842 -0.3446 -2.9374

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