GENERAL INFO

Title: 000106695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.583237889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 -1.3460 -1.0193 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4259 -65.1851 -67.5858 -0.3252 3.0614 -2.7943

JOB |

Energies

Energy Value Units
SCF Done: -429.583171247 Eh
Zero-point correction 0.272506 Eh
Thermal correction to Energy 0.286074 Eh
Thermal correction to Enthalpy 0.287019 Eh
Thermal correction to Gibbs Free Energy 0.233661 Eh
Sum of electronic and zero-point Energies -429.310666 Eh
Sum of electronic and thermal Energies -429.297097 Eh
Sum of electronic and thermal Enthalpies -429.296153 Eh
Sum of electronic and thermal Free Energies -429.349510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6797 -1.1865 -1.2031 1.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3795 -64.5107 -68.3580 -0.7529 2.9818 -2.3499

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