GENERAL INFO

Title: 000256722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14FNO2
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: -655.567281093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 3.9770 0.8924 4.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4153 -78.4583 -85.6899 -12.4256 0.6347 -1.2428

JOB |

Energies

Energy Value Units
SCF Done: -655.567290304 Eh
Zero-point correction 0.216911 Eh
Thermal correction to Energy 0.232466 Eh
Thermal correction to Enthalpy 0.233410 Eh
Thermal correction to Gibbs Free Energy 0.171476 Eh
Sum of electronic and zero-point Energies -655.350379 Eh
Sum of electronic and thermal Energies -655.334824 Eh
Sum of electronic and thermal Enthalpies -655.333880 Eh
Sum of electronic and thermal Free Energies -655.395815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9198 -4.1656 0.1775 4.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0205 -83.5544 -85.3903 11.5587 -2.2390 -0.1612

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