GENERAL INFO

Title: 000129580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 N 2 O 5
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: -1046.92961974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8231 0.3662 -1.6936 5.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2010 -110.9288 -113.4688 14.8241 5.1426 -14.4977

JOB |

Energies

Energy Value Units
SCF Done: -1046.92958361 Eh
Zero-point correction 0.198929 Eh
Thermal correction to Energy 0.215973 Eh
Thermal correction to Enthalpy 0.216917 Eh
Thermal correction to Gibbs Free Energy 0.152452 Eh
Sum of electronic and zero-point Energies -1046.730655 Eh
Sum of electronic and thermal Energies -1046.713611 Eh
Sum of electronic and thermal Enthalpies -1046.712667 Eh
Sum of electronic and thermal Free Energies -1046.777131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7437 1.0253 -1.6453 5.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3645 -102.8261 -121.4904 13.1470 9.0226 -10.5813

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