GENERAL INFO

Title: 000073640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 1 N 3 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: -1144.58517724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2292 -7.5314 -1.1269 7.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5944 -136.8892 -133.6535 4.0665 7.2796 2.8437

JOB |

Energies

Energy Value Units
SCF Done: -1144.58518025 Eh
Zero-point correction 0.283188 Eh
Thermal correction to Energy 0.303203 Eh
Thermal correction to Enthalpy 0.304147 Eh
Thermal correction to Gibbs Free Energy 0.233264 Eh
Sum of electronic and zero-point Energies -1144.301992 Eh
Sum of electronic and thermal Energies -1144.281977 Eh
Sum of electronic and thermal Enthalpies -1144.281033 Eh
Sum of electronic and thermal Free Energies -1144.351916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2736 7.5854 0.6531 7.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5176 -136.8227 -134.1450 -4.5522 -7.4367 3.2015

Report data Creative Commons License
This HTML file Creative Commons License