GENERAL INFO

Title: 000275911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12FNO2
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: -616.352190143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 0.1868 0.1791 0.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4167 -74.3034 -71.1053 -4.6109 6.2044 6.8222

JOB |

Energies

Energy Value Units
SCF Done: -616.352189770 Eh
Zero-point correction 0.193658 Eh
Thermal correction to Energy 0.205978 Eh
Thermal correction to Enthalpy 0.206922 Eh
Thermal correction to Gibbs Free Energy 0.153899 Eh
Sum of electronic and zero-point Energies -616.158532 Eh
Sum of electronic and thermal Energies -616.146212 Eh
Sum of electronic and thermal Enthalpies -616.145268 Eh
Sum of electronic and thermal Free Energies -616.198291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4972 0.1915 0.1831 0.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3857 -74.3442 -71.0358 -4.5336 6.2872 6.8371

Report data Creative Commons License
This HTML file Creative Commons License