GENERAL INFO

Title: 000009825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 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: -610.510625463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2004 -3.9967 0.0015 5.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6256 -55.7470 -62.1736 10.2397 0.0069 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -610.510625844 Eh
Zero-point correction 0.095331 Eh
Thermal correction to Energy 0.104417 Eh
Thermal correction to Enthalpy 0.105362 Eh
Thermal correction to Gibbs Free Energy 0.060660 Eh
Sum of electronic and zero-point Energies -610.415295 Eh
Sum of electronic and thermal Energies -610.406208 Eh
Sum of electronic and thermal Enthalpies -610.405264 Eh
Sum of electronic and thermal Free Energies -610.449966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2241 -3.9717 0.0015 5.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7100 -55.7847 -62.1735 10.3049 0.0065 0.0016

Report data Creative Commons License
This HTML file Creative Commons License