GENERAL INFO

Title: 000088149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56695
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: -428.396213282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1974 -2.5897 -1.2587 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0690 -68.6120 -63.6354 3.9916 0.9958 -2.2053

JOB |

Energies

Energy Value Units
SCF Done: -428.396210044 Eh
Zero-point correction 0.249345 Eh
Thermal correction to Energy 0.262780 Eh
Thermal correction to Enthalpy 0.263724 Eh
Thermal correction to Gibbs Free Energy 0.208246 Eh
Sum of electronic and zero-point Energies -428.146865 Eh
Sum of electronic and thermal Energies -428.133430 Eh
Sum of electronic and thermal Enthalpies -428.132486 Eh
Sum of electronic and thermal Free Energies -428.187964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 2.5861 -1.2659 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1000 -68.6629 -63.6993 4.0675 -1.0336 2.3102

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