GENERAL INFO

Title: 000108477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85958
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: -429.578929371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8895 0.9729 0.8506 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1309 -67.1969 -62.4217 -4.9150 -5.5465 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -429.578936832 Eh
Zero-point correction 0.273156 Eh
Thermal correction to Energy 0.286968 Eh
Thermal correction to Enthalpy 0.287912 Eh
Thermal correction to Gibbs Free Energy 0.232135 Eh
Sum of electronic and zero-point Energies -429.305781 Eh
Sum of electronic and thermal Energies -429.291969 Eh
Sum of electronic and thermal Enthalpies -429.291025 Eh
Sum of electronic and thermal Free Energies -429.346801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8748 0.9521 0.9051 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9055 -67.2182 -62.6326 -4.7643 -5.9601 -0.4744

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