GENERAL INFO

Title: 000297567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20F12N2O2
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: -2217.66503662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -3.4216 0.2561 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5768 -225.5226 -200.7572 -0.0018 0.0158 3.9360

JOB |

Energies

Energy Value Units
SCF Done: -2217.66501208 Eh
Zero-point correction 0.160197 Eh
Thermal correction to Energy 0.192098 Eh
Thermal correction to Enthalpy 0.193042 Eh
Thermal correction to Gibbs Free Energy 0.093371 Eh
Sum of electronic and zero-point Energies -2217.504815 Eh
Sum of electronic and thermal Energies -2217.472914 Eh
Sum of electronic and thermal Enthalpies -2217.471970 Eh
Sum of electronic and thermal Free Energies -2217.571641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -3.4236 0.2263 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5758 -226.4055 -200.1533 0.0029 0.0095 -0.3249

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