GENERAL INFO

Title: 000039168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 15 N 1 O 3
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: -2239.04473856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3092 -1.1625 3.2286 7.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9416 -198.8290 -180.0670 8.0847 -16.9770 7.1192

JOB |

Energies

Energy Value Units
SCF Done: -2239.04478551 Eh
Zero-point correction 0.233405 Eh
Thermal correction to Energy 0.266331 Eh
Thermal correction to Enthalpy 0.267276 Eh
Thermal correction to Gibbs Free Energy 0.167294 Eh
Sum of electronic and zero-point Energies -2238.811380 Eh
Sum of electronic and thermal Energies -2238.778454 Eh
Sum of electronic and thermal Enthalpies -2238.777510 Eh
Sum of electronic and thermal Free Energies -2238.877491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3143 1.6565 -2.9938 7.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9171 -200.6567 -178.4650 -10.7125 15.4628 3.8316

Report data Creative Commons License
This HTML file Creative Commons License