GENERAL INFO

Title: 000141440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1771.26337187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 1.7541 -0.0019 1.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5452 -191.9724 -160.8221 -0.0073 -15.1606 -0.0612

JOB |

Energies

Energy Value Units
SCF Done: -1771.26325691 Eh
Zero-point correction 0.206936 Eh
Thermal correction to Energy 0.235227 Eh
Thermal correction to Enthalpy 0.236171 Eh
Thermal correction to Gibbs Free Energy 0.141432 Eh
Sum of electronic and zero-point Energies -1771.056321 Eh
Sum of electronic and thermal Energies -1771.028030 Eh
Sum of electronic and thermal Enthalpies -1771.027086 Eh
Sum of electronic and thermal Free Energies -1771.121824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -1.7540 0.0015 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7251 -191.7133 -157.6442 0.0020 10.7558 0.0056

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