GENERAL INFO

Title: 000292602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F3N2O2
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: -1097.01196836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0260 2.5962 0.5787 4.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2112 -114.1409 -119.7815 -12.3508 7.2534 -3.4716

JOB |

Energies

Energy Value Units
SCF Done: -1097.01194326 Eh
Zero-point correction 0.203327 Eh
Thermal correction to Energy 0.221132 Eh
Thermal correction to Enthalpy 0.222076 Eh
Thermal correction to Gibbs Free Energy 0.153726 Eh
Sum of electronic and zero-point Energies -1096.808617 Eh
Sum of electronic and thermal Energies -1096.790811 Eh
Sum of electronic and thermal Enthalpies -1096.789867 Eh
Sum of electronic and thermal Free Energies -1096.858217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0334 2.2053 -1.4719 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2538 -111.6875 -121.6129 13.1059 0.4517 0.8304

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