GENERAL INFO

Title: 000169665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.381149295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2134 2.6361 -0.8200 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1971 -66.3268 -63.1711 12.5837 -4.5163 0.9057

JOB |

Energies

Energy Value Units
SCF Done: -428.381176196 Eh
Zero-point correction 0.249680 Eh
Thermal correction to Energy 0.262834 Eh
Thermal correction to Enthalpy 0.263779 Eh
Thermal correction to Gibbs Free Energy 0.209010 Eh
Sum of electronic and zero-point Energies -428.131496 Eh
Sum of electronic and thermal Energies -428.118342 Eh
Sum of electronic and thermal Enthalpies -428.117398 Eh
Sum of electronic and thermal Free Energies -428.172166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 -2.6363 0.8739 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0416 -66.7202 -63.1848 -12.8220 4.8272 1.0272

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