GENERAL INFO

Title: 000294286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16F6O4
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: -1479.47460776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6534 -0.2970 -1.7630 2.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8775 -157.0229 -126.7519 4.6590 7.4380 2.1110

JOB |

Energies

Energy Value Units
SCF Done: -1479.47456239 Eh
Zero-point correction 0.290794 Eh
Thermal correction to Energy 0.315961 Eh
Thermal correction to Enthalpy 0.316905 Eh
Thermal correction to Gibbs Free Energy 0.235546 Eh
Sum of electronic and zero-point Energies -1479.183769 Eh
Sum of electronic and thermal Energies -1479.158602 Eh
Sum of electronic and thermal Enthalpies -1479.157657 Eh
Sum of electronic and thermal Free Energies -1479.239017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9075 1.5128 0.0869 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5241 -124.0242 -156.5049 -5.1201 4.2968 1.8430

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