GENERAL INFO

Title: 000104522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 3 N 1 O 2
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: -966.901102411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2619 3.1935 -0.5755 8.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6018 -118.3626 -106.5171 -1.0175 -0.0033 1.7733

JOB |

Energies

Energy Value Units
SCF Done: -966.901121458 Eh
Zero-point correction 0.198833 Eh
Thermal correction to Energy 0.215209 Eh
Thermal correction to Enthalpy 0.216154 Eh
Thermal correction to Gibbs Free Energy 0.154668 Eh
Sum of electronic and zero-point Energies -966.702288 Eh
Sum of electronic and thermal Energies -966.685912 Eh
Sum of electronic and thermal Enthalpies -966.684968 Eh
Sum of electronic and thermal Free Energies -966.746453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1615 -3.4926 0.0232 8.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8564 -119.1167 -106.2561 0.4295 0.0363 0.0199

Report data Creative Commons License
This HTML file Creative Commons License