GENERAL INFO

Title: 000269050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12FNO
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: -807.635412598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2149 4.1135 0.0049 5.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9611 -97.7840 -107.8253 -2.9543 -0.0065 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -807.635413448 Eh
Zero-point correction 0.229761 Eh
Thermal correction to Energy 0.243895 Eh
Thermal correction to Enthalpy 0.244839 Eh
Thermal correction to Gibbs Free Energy 0.188308 Eh
Sum of electronic and zero-point Energies -807.405653 Eh
Sum of electronic and thermal Energies -807.391519 Eh
Sum of electronic and thermal Enthalpies -807.390575 Eh
Sum of electronic and thermal Free Energies -807.447106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1624 4.1666 0.0001 5.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5390 -97.3489 -107.8254 2.9681 0.0004 -0.0006

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