GENERAL INFO

Title: 000181342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 12 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: -1808.80855580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4260 -1.9418 -2.7869 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9817 -151.0857 -152.4685 14.3231 4.6845 5.4742

JOB |

Energies

Energy Value Units
SCF Done: -1808.80860566 Eh
Zero-point correction 0.194963 Eh
Thermal correction to Energy 0.221300 Eh
Thermal correction to Enthalpy 0.222244 Eh
Thermal correction to Gibbs Free Energy 0.134284 Eh
Sum of electronic and zero-point Energies -1808.613643 Eh
Sum of electronic and thermal Energies -1808.587306 Eh
Sum of electronic and thermal Enthalpies -1808.586362 Eh
Sum of electronic and thermal Free Energies -1808.674322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2182 -1.5364 -3.3127 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2376 -151.0310 -149.1517 13.1598 7.8092 6.1675

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