GENERAL INFO

Title: 000145335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
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: -425.963808971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0911 -1.1337 0.4341 1.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7546 -61.5451 -63.2882 -3.4628 0.5057 -1.4108

JOB |

Energies

Energy Value Units
SCF Done: -425.963814079 Eh
Zero-point correction 0.206533 Eh
Thermal correction to Energy 0.217404 Eh
Thermal correction to Enthalpy 0.218348 Eh
Thermal correction to Gibbs Free Energy 0.170882 Eh
Sum of electronic and zero-point Energies -425.757281 Eh
Sum of electronic and thermal Energies -425.746410 Eh
Sum of electronic and thermal Enthalpies -425.745466 Eh
Sum of electronic and thermal Free Energies -425.792932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 1.1375 0.4236 1.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8078 -61.5919 -63.3280 -3.5914 -0.2200 1.3031

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