GENERAL INFO

Title: 000297565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H4F12N2O4
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: -2370.44753424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -2.3322 -0.8252 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8574 -235.2865 -223.8507 11.8343 -32.5993 -4.7260

JOB |

Energies

Energy Value Units
SCF Done: -2370.44752299 Eh
Zero-point correction 0.216336 Eh
Thermal correction to Energy 0.251033 Eh
Thermal correction to Enthalpy 0.251977 Eh
Thermal correction to Gibbs Free Energy 0.145517 Eh
Sum of electronic and zero-point Energies -2370.231187 Eh
Sum of electronic and thermal Energies -2370.196490 Eh
Sum of electronic and thermal Enthalpies -2370.195546 Eh
Sum of electronic and thermal Free Energies -2370.302006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0362 -2.4729 -0.0680 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8957 -235.5697 -222.1117 0.3592 -34.7265 -0.1520

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