GENERAL INFO

Title: 000181339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 6 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: -1135.34547348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 3.7287 0.6199 4.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7394 -106.6544 -107.5374 -2.4957 -6.3746 3.4736

JOB |

Energies

Energy Value Units
SCF Done: -1135.34546019 Eh
Zero-point correction 0.187353 Eh
Thermal correction to Energy 0.206445 Eh
Thermal correction to Enthalpy 0.207389 Eh
Thermal correction to Gibbs Free Energy 0.137492 Eh
Sum of electronic and zero-point Energies -1135.158107 Eh
Sum of electronic and thermal Energies -1135.139015 Eh
Sum of electronic and thermal Enthalpies -1135.138071 Eh
Sum of electronic and thermal Free Energies -1135.207968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4346 2.4304 -1.7608 4.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9490 -106.8638 -104.3269 3.5549 -6.2552 -5.2091

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