GENERAL INFO

Title: 000141481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 2 N 8 O 13
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: -1846.39025666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4224 -0.3610 1.3577 1.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6527 -193.1284 -166.5654 -3.4388 -0.5114 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1846.39026014 Eh
Zero-point correction 0.210596 Eh
Thermal correction to Energy 0.240049 Eh
Thermal correction to Enthalpy 0.240993 Eh
Thermal correction to Gibbs Free Energy 0.140882 Eh
Sum of electronic and zero-point Energies -1846.179665 Eh
Sum of electronic and thermal Energies -1846.150212 Eh
Sum of electronic and thermal Enthalpies -1846.149267 Eh
Sum of electronic and thermal Free Energies -1846.249379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4218 0.4184 1.3412 1.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6823 -193.0224 -166.7062 -3.3740 0.6225 1.1245

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