GENERAL INFO

Title: 000210201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 3 N 2 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: -1253.91812441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7573 1.2615 0.2066 4.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8459 -142.7596 -140.1711 0.7331 -19.1759 13.3255

JOB |

Energies

Energy Value Units
SCF Done: -1253.91813218 Eh
Zero-point correction 0.304266 Eh
Thermal correction to Energy 0.326026 Eh
Thermal correction to Enthalpy 0.326970 Eh
Thermal correction to Gibbs Free Energy 0.249455 Eh
Sum of electronic and zero-point Energies -1253.613866 Eh
Sum of electronic and thermal Energies -1253.592107 Eh
Sum of electronic and thermal Enthalpies -1253.591162 Eh
Sum of electronic and thermal Free Energies -1253.668677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6908 1.2484 -0.8390 4.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4933 -130.3102 -155.1176 -9.8031 -16.9000 7.2231

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