GENERAL INFO

Title: 000294099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F6O
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: -1022.14528870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0310 2.0453 0.3481 3.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7794 -93.2873 -97.7796 4.8293 -3.5047 4.1145

JOB |

Energies

Energy Value Units
SCF Done: -1022.14522574 Eh
Zero-point correction 0.177430 Eh
Thermal correction to Energy 0.194808 Eh
Thermal correction to Enthalpy 0.195752 Eh
Thermal correction to Gibbs Free Energy 0.129952 Eh
Sum of electronic and zero-point Energies -1021.967795 Eh
Sum of electronic and thermal Energies -1021.950418 Eh
Sum of electronic and thermal Enthalpies -1021.949473 Eh
Sum of electronic and thermal Free Energies -1022.015273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7457 -1.2968 2.0672 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7246 -94.0900 -96.8638 1.9412 4.8675 -4.1309

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