GENERAL INFO

Title: 000087604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 2 N 4 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: -1628.78410441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2206 6.2750 3.4231 7.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5893 -151.4908 -157.6652 3.0922 -12.6525 6.1420

JOB |

Energies

Energy Value Units
SCF Done: -1628.78412211 Eh
Zero-point correction 0.197206 Eh
Thermal correction to Energy 0.223263 Eh
Thermal correction to Enthalpy 0.224207 Eh
Thermal correction to Gibbs Free Energy 0.133568 Eh
Sum of electronic and zero-point Energies -1628.586917 Eh
Sum of electronic and thermal Energies -1628.560859 Eh
Sum of electronic and thermal Enthalpies -1628.559915 Eh
Sum of electronic and thermal Free Energies -1628.650554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5439 5.5280 -4.5040 7.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4661 -154.0249 -152.7066 -6.2288 -11.1067 -5.6147

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