GENERAL INFO

Title: 000235535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FNO2
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: -692.466086849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9841 -1.3493 -0.6640 3.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9411 -86.0658 -71.9485 -4.2722 -0.8898 2.6077

JOB |

Energies

Energy Value Units
SCF Done: -692.466084026 Eh
Zero-point correction 0.203498 Eh
Thermal correction to Energy 0.217320 Eh
Thermal correction to Enthalpy 0.218264 Eh
Thermal correction to Gibbs Free Energy 0.162873 Eh
Sum of electronic and zero-point Energies -692.262586 Eh
Sum of electronic and thermal Energies -692.248764 Eh
Sum of electronic and thermal Enthalpies -692.247820 Eh
Sum of electronic and thermal Free Energies -692.303211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0727 0.3520 -1.2646 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1065 -72.9143 -85.8870 1.0268 -4.2677 -3.8753

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