GENERAL INFO

Title: 000131419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 F 1 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: -1205.66025689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6775 -1.4674 -0.1205 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5550 -143.1087 -157.1226 -6.5523 0.0623 -7.2975

JOB |

Energies

Energy Value Units
SCF Done: -1205.66027919 Eh
Zero-point correction 0.314039 Eh
Thermal correction to Energy 0.335331 Eh
Thermal correction to Enthalpy 0.336275 Eh
Thermal correction to Gibbs Free Energy 0.262476 Eh
Sum of electronic and zero-point Energies -1205.346240 Eh
Sum of electronic and thermal Energies -1205.324948 Eh
Sum of electronic and thermal Enthalpies -1205.324004 Eh
Sum of electronic and thermal Free Energies -1205.397803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6546 1.4759 0.3932 3.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7493 -141.5396 -159.0899 6.6318 0.8949 -4.9314

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