GENERAL INFO

Title: 000256720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162356
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: -616.318332222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 3.5858 -3.0326 5.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1431 -78.6008 -72.6856 5.1757 -2.2303 -0.4869

JOB |

Energies

Energy Value Units
SCF Done: -616.318330705 Eh
Zero-point correction 0.188439 Eh
Thermal correction to Energy 0.202644 Eh
Thermal correction to Enthalpy 0.203588 Eh
Thermal correction to Gibbs Free Energy 0.146920 Eh
Sum of electronic and zero-point Energies -616.129892 Eh
Sum of electronic and thermal Energies -616.115687 Eh
Sum of electronic and thermal Enthalpies -616.114743 Eh
Sum of electronic and thermal Free Energies -616.171411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6063 -4.8113 -0.3698 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9787 -78.2998 -74.7122 5.1610 -0.0060 4.3698

Report data Creative Commons License
This HTML file Creative Commons License