GENERAL INFO

Title: 000292805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O2
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: -899.979362844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5606 6.0338 -0.0036 7.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7209 -95.7300 -116.5370 3.5219 0.0013 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -899.979362442 Eh
Zero-point correction 0.244215 Eh
Thermal correction to Energy 0.261309 Eh
Thermal correction to Enthalpy 0.262253 Eh
Thermal correction to Gibbs Free Energy 0.197659 Eh
Sum of electronic and zero-point Energies -899.735147 Eh
Sum of electronic and thermal Energies -899.718053 Eh
Sum of electronic and thermal Enthalpies -899.717109 Eh
Sum of electronic and thermal Free Energies -899.781704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5945 6.0136 0.0003 7.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0221 -95.8976 -116.5370 3.2828 0.0013 -0.0005

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