GENERAL INFO

Title: 000289311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FN2O
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: -785.600471302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2584 -2.2063 -0.0001 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2053 -91.1651 -105.1500 6.2889 0.0011 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -785.600469917 Eh
Zero-point correction 0.213339 Eh
Thermal correction to Energy 0.227576 Eh
Thermal correction to Enthalpy 0.228520 Eh
Thermal correction to Gibbs Free Energy 0.170642 Eh
Sum of electronic and zero-point Energies -785.387131 Eh
Sum of electronic and thermal Energies -785.372894 Eh
Sum of electronic and thermal Enthalpies -785.371950 Eh
Sum of electronic and thermal Free Energies -785.429828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 2.2061 -0.0001 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2272 -91.2287 -105.1500 6.3433 -0.0011 -0.0046

Report data Creative Commons License
This HTML file Creative Commons License