GENERAL INFO

Title: 000045135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 F 1 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: -602.696993628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5957 2.3817 -1.2173 4.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6345 -75.9409 -72.1966 9.7782 -4.7598 2.0660

JOB |

Energies

Energy Value Units
SCF Done: -602.697003144 Eh
Zero-point correction 0.247200 Eh
Thermal correction to Energy 0.262285 Eh
Thermal correction to Enthalpy 0.263230 Eh
Thermal correction to Gibbs Free Energy 0.202465 Eh
Sum of electronic and zero-point Energies -602.449803 Eh
Sum of electronic and thermal Energies -602.434718 Eh
Sum of electronic and thermal Enthalpies -602.433774 Eh
Sum of electronic and thermal Free Energies -602.494538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5178 2.5036 1.2006 4.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3397 -76.7529 -72.0991 -10.3865 -4.5840 -2.1518

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