GENERAL INFO

Title: 000295075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O
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: -824.856141458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0773 -2.6794 -0.0004 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8256 -98.3296 -111.2323 7.2951 -0.0045 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -824.856138615 Eh
Zero-point correction 0.240701 Eh
Thermal correction to Energy 0.256514 Eh
Thermal correction to Enthalpy 0.257458 Eh
Thermal correction to Gibbs Free Energy 0.196370 Eh
Sum of electronic and zero-point Energies -824.615438 Eh
Sum of electronic and thermal Energies -824.599625 Eh
Sum of electronic and thermal Enthalpies -824.598680 Eh
Sum of electronic and thermal Free Energies -824.659769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 2.6798 -0.0004 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7615 -98.6269 -111.2322 7.2253 0.0046 0.0072

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