GENERAL INFO

Title: 000259791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO2
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: -653.226860588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4411 0.6300 1.1189 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5066 -70.1998 -76.4418 -0.7915 -1.4915 5.0712

JOB |

Energies

Energy Value Units
SCF Done: -653.226865764 Eh
Zero-point correction 0.176444 Eh
Thermal correction to Energy 0.188627 Eh
Thermal correction to Enthalpy 0.189571 Eh
Thermal correction to Gibbs Free Energy 0.137275 Eh
Sum of electronic and zero-point Energies -653.050421 Eh
Sum of electronic and thermal Energies -653.038239 Eh
Sum of electronic and thermal Enthalpies -653.037295 Eh
Sum of electronic and thermal Free Energies -653.089591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3147 -0.5772 1.3842 2.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4546 -70.6373 -75.3777 -0.0668 3.0726 -5.3615

Report data Creative Commons License
This HTML file Creative Commons License