GENERAL INFO

Title: 000292572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14FNO2
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: -769.769665930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8841 2.0149 0.9521 2.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5609 -85.3217 -91.7491 14.9862 3.6636 5.9949

JOB |

Energies

Energy Value Units
SCF Done: -769.769685106 Eh
Zero-point correction 0.236627 Eh
Thermal correction to Energy 0.252893 Eh
Thermal correction to Enthalpy 0.253838 Eh
Thermal correction to Gibbs Free Energy 0.191093 Eh
Sum of electronic and zero-point Energies -769.533058 Eh
Sum of electronic and thermal Energies -769.516792 Eh
Sum of electronic and thermal Enthalpies -769.515848 Eh
Sum of electronic and thermal Free Energies -769.578592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9877 2.0949 0.6209 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7786 -84.7409 -93.3074 16.6548 1.4220 5.1668

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