GENERAL INFO

Title: 000101317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2 O 6
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: -1009.06758497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4994 0.5554 -0.6559 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5058 -106.2970 -103.9762 15.9340 -1.0064 8.9692

JOB |

Energies

Energy Value Units
SCF Done: -1009.06771310 Eh
Zero-point correction 0.210733 Eh
Thermal correction to Energy 0.227195 Eh
Thermal correction to Enthalpy 0.228139 Eh
Thermal correction to Gibbs Free Energy 0.167117 Eh
Sum of electronic and zero-point Energies -1008.856980 Eh
Sum of electronic and thermal Energies -1008.840518 Eh
Sum of electronic and thermal Enthalpies -1008.839574 Eh
Sum of electronic and thermal Free Energies -1008.900596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5416 0.0781 0.6591 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1723 -105.2953 -98.6850 -10.2657 -0.3316 7.7884

Report data Creative Commons License
This HTML file Creative Commons License