GENERAL INFO

Title: 000284944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12FNO2
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: -958.884132568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4006 0.5286 -0.1807 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0171 -101.6681 -123.5171 -9.8383 2.4796 -5.2409

JOB |

Energies

Energy Value Units
SCF Done: -958.884096675 Eh
Zero-point correction 0.244403 Eh
Thermal correction to Energy 0.261885 Eh
Thermal correction to Enthalpy 0.262829 Eh
Thermal correction to Gibbs Free Energy 0.196760 Eh
Sum of electronic and zero-point Energies -958.639694 Eh
Sum of electronic and thermal Energies -958.622212 Eh
Sum of electronic and thermal Enthalpies -958.621267 Eh
Sum of electronic and thermal Free Energies -958.687336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3963 0.5765 0.0015 2.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0623 -100.7073 -124.6998 -10.5052 0.0111 0.1285

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