GENERAL INFO

Title: 000096859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 1 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: -975.819662797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5984 5.2427 1.0764 5.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5314 -124.1225 -131.0489 16.9544 2.4567 2.3165

JOB |

Energies

Energy Value Units
SCF Done: -975.819633212 Eh
Zero-point correction 0.240896 Eh
Thermal correction to Energy 0.256508 Eh
Thermal correction to Enthalpy 0.257452 Eh
Thermal correction to Gibbs Free Energy 0.196996 Eh
Sum of electronic and zero-point Energies -975.578737 Eh
Sum of electronic and thermal Energies -975.563125 Eh
Sum of electronic and thermal Enthalpies -975.562181 Eh
Sum of electronic and thermal Free Energies -975.622637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 5.3842 0.0074 5.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5646 -122.9113 -131.6933 15.8416 -0.0136 -0.0201

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