GENERAL INFO

Title: 000154245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -779.912643866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3401 -0.2954 -0.0002 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9792 -78.3040 -84.6935 -15.6547 0.0063 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -779.912660012 Eh
Zero-point correction 0.129296 Eh
Thermal correction to Energy 0.139847 Eh
Thermal correction to Enthalpy 0.140792 Eh
Thermal correction to Gibbs Free Energy 0.092609 Eh
Sum of electronic and zero-point Energies -779.783364 Eh
Sum of electronic and thermal Energies -779.772813 Eh
Sum of electronic and thermal Enthalpies -779.771868 Eh
Sum of electronic and thermal Free Energies -779.820051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3446 -0.2408 0.0002 3.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0462 -77.8001 -84.6937 15.2212 0.0064 0.0079

Report data Creative Commons License
This HTML file Creative Commons License