GENERAL INFO

Title: 000107516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 16 O 2
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: -2206.58296748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8130 0.2291 -1.5920 5.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9297 -174.2681 -167.6562 6.3351 -2.9009 -8.8335

JOB |

Energies

Energy Value Units
SCF Done: -2206.58280319 Eh
Zero-point correction 0.181710 Eh
Thermal correction to Energy 0.212399 Eh
Thermal correction to Enthalpy 0.213343 Eh
Thermal correction to Gibbs Free Energy 0.117262 Eh
Sum of electronic and zero-point Energies -2206.401093 Eh
Sum of electronic and thermal Energies -2206.370405 Eh
Sum of electronic and thermal Enthalpies -2206.369460 Eh
Sum of electronic and thermal Free Energies -2206.465541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6658 1.8700 0.6923 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2185 -160.7241 -180.3339 -6.3595 3.1271 -2.1308

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