GENERAL INFO

Title: 000143711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 1 N 7 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: -1538.30728195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 0.2613 4.2935 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3382 -154.3568 -137.6992 -4.1250 -1.6106 2.9378

JOB |

Energies

Energy Value Units
SCF Done: -1538.30733029 Eh
Zero-point correction 0.141825 Eh
Thermal correction to Energy 0.165459 Eh
Thermal correction to Enthalpy 0.166403 Eh
Thermal correction to Gibbs Free Energy 0.084498 Eh
Sum of electronic and zero-point Energies -1538.165505 Eh
Sum of electronic and thermal Energies -1538.141871 Eh
Sum of electronic and thermal Enthalpies -1538.140927 Eh
Sum of electronic and thermal Free Energies -1538.222832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1494 0.8077 -4.1903 4.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9927 -152.6745 -138.7685 4.4339 -1.5010 -4.7953

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