GENERAL INFO

Title: 000259098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13FN2O2
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: -1052.20772429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7335 1.8511 -0.7320 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0878 -132.5376 -136.9575 20.1542 -0.1343 0.5136

JOB |

Energies

Energy Value Units
SCF Done: -1052.20771586 Eh
Zero-point correction 0.268082 Eh
Thermal correction to Energy 0.286960 Eh
Thermal correction to Enthalpy 0.287904 Eh
Thermal correction to Gibbs Free Energy 0.217793 Eh
Sum of electronic and zero-point Energies -1051.939634 Eh
Sum of electronic and thermal Energies -1051.920756 Eh
Sum of electronic and thermal Enthalpies -1051.919812 Eh
Sum of electronic and thermal Free Energies -1051.989923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7265 -1.8339 -0.7807 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7336 -132.6920 -136.8608 19.7054 0.7894 -0.1612

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