GENERAL INFO

Title: 000085203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 2 N 4 O 10
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: -1401.24844628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 1.9769 -0.2404 2.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1065 -139.5395 -127.1041 -2.3565 3.9921 -1.1598

JOB |

Energies

Energy Value Units
SCF Done: -1401.24845561 Eh
Zero-point correction 0.157142 Eh
Thermal correction to Energy 0.179865 Eh
Thermal correction to Enthalpy 0.180809 Eh
Thermal correction to Gibbs Free Energy 0.097849 Eh
Sum of electronic and zero-point Energies -1401.091313 Eh
Sum of electronic and thermal Energies -1401.068590 Eh
Sum of electronic and thermal Enthalpies -1401.067646 Eh
Sum of electronic and thermal Free Energies -1401.150607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 -1.9660 -0.2967 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9635 -139.5731 -127.1645 -2.2658 -4.6013 0.6919

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