GENERAL INFO

Title: 000026249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 3 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: -1263.28468499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2263 -0.1342 0.6248 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4268 -144.9889 -127.5102 -2.5861 -0.8567 5.0262

JOB |

Energies

Energy Value Units
SCF Done: -1263.28469945 Eh
Zero-point correction 0.200514 Eh
Thermal correction to Energy 0.219825 Eh
Thermal correction to Enthalpy 0.220769 Eh
Thermal correction to Gibbs Free Energy 0.149563 Eh
Sum of electronic and zero-point Energies -1263.084185 Eh
Sum of electronic and thermal Energies -1263.064875 Eh
Sum of electronic and thermal Enthalpies -1263.063931 Eh
Sum of electronic and thermal Free Energies -1263.135137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2201 -0.0279 -0.6690 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0937 -144.1889 -128.2838 1.6485 0.3701 -6.1374

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