GENERAL INFO

Title: 000015631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 1 N 1 O 1
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: -730.307348735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 -1.9227 -0.0244 1.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2491 -92.1106 -96.9030 4.4923 1.3839 -2.5035

JOB |

Energies

Energy Value Units
SCF Done: -730.307345316 Eh
Zero-point correction 0.196703 Eh
Thermal correction to Energy 0.209655 Eh
Thermal correction to Enthalpy 0.210600 Eh
Thermal correction to Gibbs Free Energy 0.155805 Eh
Sum of electronic and zero-point Energies -730.110642 Eh
Sum of electronic and thermal Energies -730.097690 Eh
Sum of electronic and thermal Enthalpies -730.096746 Eh
Sum of electronic and thermal Free Energies -730.151540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 1.9149 -0.0892 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1152 -92.1019 -97.0890 4.1680 -1.3582 2.3867

Report data Creative Commons License
This HTML file Creative Commons License