GENERAL INFO

Title: 000224075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15FN2O
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: -1092.43060570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3788 -5.3751 -0.0039 7.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1719 -144.7253 -140.9223 3.4659 -0.0131 0.0908

JOB |

Energies

Energy Value Units
SCF Done: -1092.43057111 Eh
Zero-point correction 0.302239 Eh
Thermal correction to Energy 0.321231 Eh
Thermal correction to Enthalpy 0.322175 Eh
Thermal correction to Gibbs Free Energy 0.253617 Eh
Sum of electronic and zero-point Energies -1092.128332 Eh
Sum of electronic and thermal Energies -1092.109341 Eh
Sum of electronic and thermal Enthalpies -1092.108396 Eh
Sum of electronic and thermal Free Energies -1092.176954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6644 5.0736 -0.0001 7.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9437 -143.5073 -140.9230 -4.8292 0.0341 0.0934

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