GENERAL INFO

Title: 000124352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 F 1 N 2 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: -706.338104898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7845 0.9594 -2.3336 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4768 -81.5715 -74.6749 -8.6706 -1.5181 -4.0632

JOB |

Energies

Energy Value Units
SCF Done: -706.338119265 Eh
Zero-point correction 0.163096 Eh
Thermal correction to Energy 0.175880 Eh
Thermal correction to Enthalpy 0.176824 Eh
Thermal correction to Gibbs Free Energy 0.122053 Eh
Sum of electronic and zero-point Energies -706.175023 Eh
Sum of electronic and thermal Energies -706.162239 Eh
Sum of electronic and thermal Enthalpies -706.161295 Eh
Sum of electronic and thermal Free Energies -706.216067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8674 -0.0295 -2.3223 6.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2749 -83.9328 -73.1087 -8.4291 -0.8549 1.2187

Report data Creative Commons License
This HTML file Creative Commons License