GENERAL INFO

Title: 000001821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/623
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: -1009.07170589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3219 1.3287 -1.2520 5.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8897 -111.2097 -103.3604 14.8451 1.9357 5.6104

JOB |

Energies

Energy Value Units
SCF Done: -1009.07172635 Eh
Zero-point correction 0.210147 Eh
Thermal correction to Energy 0.226974 Eh
Thermal correction to Enthalpy 0.227918 Eh
Thermal correction to Gibbs Free Energy 0.165214 Eh
Sum of electronic and zero-point Energies -1008.861580 Eh
Sum of electronic and thermal Energies -1008.844752 Eh
Sum of electronic and thermal Enthalpies -1008.843808 Eh
Sum of electronic and thermal Free Energies -1008.906512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3754 -1.0142 -1.3162 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6164 -108.9454 -104.5776 15.1546 -0.0619 -6.0931

Report data Creative Commons License
This HTML file Creative Commons License