GENERAL INFO

Title: 000294232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18F6O3
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: -1405.54555113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 1.6958 0.9041 2.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8527 -144.7751 -142.9163 5.2854 -4.0658 2.8956

JOB |

Energies

Energy Value Units
SCF Done: -1405.54553534 Eh
Zero-point correction 0.311399 Eh
Thermal correction to Energy 0.336204 Eh
Thermal correction to Enthalpy 0.337148 Eh
Thermal correction to Gibbs Free Energy 0.256128 Eh
Sum of electronic and zero-point Energies -1405.234136 Eh
Sum of electronic and thermal Energies -1405.209332 Eh
Sum of electronic and thermal Enthalpies -1405.208388 Eh
Sum of electronic and thermal Free Energies -1405.289408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8689 1.8056 0.6775 2.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9263 -143.9550 -143.5082 5.2183 -4.8875 2.9322

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