GENERAL INFO

Title: 000144918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 2 N 8 O 12
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: -1732.00160928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 0.9015 -5.1365 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9414 -168.8156 -165.2933 4.1506 1.7713 -8.0802

JOB |

Energies

Energy Value Units
SCF Done: -1732.00164755 Eh
Zero-point correction 0.178479 Eh
Thermal correction to Energy 0.205309 Eh
Thermal correction to Enthalpy 0.206253 Eh
Thermal correction to Gibbs Free Energy 0.116793 Eh
Sum of electronic and zero-point Energies -1731.823168 Eh
Sum of electronic and thermal Energies -1731.796339 Eh
Sum of electronic and thermal Enthalpies -1731.795395 Eh
Sum of electronic and thermal Free Energies -1731.884854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3619 -1.6751 -4.9255 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2810 -174.5809 -159.4076 4.0311 2.1415 -3.7271

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