GENERAL INFO

Title: 000016320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.837378632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5798 0.5957 1.0727 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1641 -71.9756 -72.3943 2.0327 -1.8245 -0.9435

JOB |

Energies

Energy Value Units
SCF Done: -468.837365312 Eh
Zero-point correction 0.300594 Eh
Thermal correction to Energy 0.315993 Eh
Thermal correction to Enthalpy 0.316937 Eh
Thermal correction to Gibbs Free Energy 0.256397 Eh
Sum of electronic and zero-point Energies -468.536771 Eh
Sum of electronic and thermal Energies -468.521373 Eh
Sum of electronic and thermal Enthalpies -468.520429 Eh
Sum of electronic and thermal Free Energies -468.580969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5798 -0.6212 1.0581 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1756 -72.0096 -72.3249 1.9792 1.8930 0.9468

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