GENERAL INFO

Title: 000171607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 F 5 N 3 O 4
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: -1461.57924295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9856 1.9089 0.4448 3.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1509 -156.8691 -139.3626 0.9232 4.9100 1.9453

JOB |

Energies

Energy Value Units
SCF Done: -1461.57915776 Eh
Zero-point correction 0.183037 Eh
Thermal correction to Energy 0.204494 Eh
Thermal correction to Enthalpy 0.205438 Eh
Thermal correction to Gibbs Free Energy 0.130451 Eh
Sum of electronic and zero-point Energies -1461.396121 Eh
Sum of electronic and thermal Energies -1461.374664 Eh
Sum of electronic and thermal Enthalpies -1461.373720 Eh
Sum of electronic and thermal Free Energies -1461.448707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6248 2.0857 -1.2304 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7240 -156.6591 -140.1721 2.5918 4.8769 4.0602

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