GENERAL INFO

Title: 000039955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 3 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: -1233.54381949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2860 5.3300 -0.5066 6.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6707 -137.2937 -135.8886 -12.5566 1.8473 1.2251

JOB |

Energies

Energy Value Units
SCF Done: -1233.54382384 Eh
Zero-point correction 0.254377 Eh
Thermal correction to Energy 0.275145 Eh
Thermal correction to Enthalpy 0.276089 Eh
Thermal correction to Gibbs Free Energy 0.200719 Eh
Sum of electronic and zero-point Energies -1233.289447 Eh
Sum of electronic and thermal Energies -1233.268679 Eh
Sum of electronic and thermal Enthalpies -1233.267735 Eh
Sum of electronic and thermal Free Energies -1233.343105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2961 5.3335 -0.3906 6.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6908 -136.0321 -135.8370 -12.2218 1.2965 1.1760

Report data Creative Commons License
This HTML file Creative Commons License