GENERAL INFO

Title: 000111844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88325
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: -429.575201806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -1.4349 -0.0056 1.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2013 -66.1346 -64.3759 -2.0953 -0.0065 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -429.575199349 Eh
Zero-point correction 0.273260 Eh
Thermal correction to Energy 0.287232 Eh
Thermal correction to Enthalpy 0.288176 Eh
Thermal correction to Gibbs Free Energy 0.231156 Eh
Sum of electronic and zero-point Energies -429.301939 Eh
Sum of electronic and thermal Energies -429.287967 Eh
Sum of electronic and thermal Enthalpies -429.287023 Eh
Sum of electronic and thermal Free Energies -429.344043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 1.4346 0.0020 1.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1759 -66.2060 -64.3759 2.0698 0.0015 0.0005

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