GENERAL INFO

Title: 000037135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 6 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: -1300.15462176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2928 -3.9274 -1.1749 9.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3545 -118.5405 -126.9369 -9.9770 1.2696 2.3667

JOB |

Energies

Energy Value Units
SCF Done: -1300.15463690 Eh
Zero-point correction 0.147755 Eh
Thermal correction to Energy 0.166567 Eh
Thermal correction to Enthalpy 0.167511 Eh
Thermal correction to Gibbs Free Energy 0.098034 Eh
Sum of electronic and zero-point Energies -1300.006882 Eh
Sum of electronic and thermal Energies -1299.988070 Eh
Sum of electronic and thermal Enthalpies -1299.987126 Eh
Sum of electronic and thermal Free Energies -1300.056603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5126 -0.9427 3.4958 9.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5022 -126.8786 -120.0496 6.4244 -7.1480 -2.4336

Report data Creative Commons License
This HTML file Creative Commons License