GENERAL INFO

Title: 000042011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.141492206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1053 -1.7474 0.6845 2.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2033 -62.9493 -60.7457 7.2427 -6.4031 2.4763

JOB |

Energies

Energy Value Units
SCF Done: -427.141454012 Eh
Zero-point correction 0.226568 Eh
Thermal correction to Energy 0.239625 Eh
Thermal correction to Enthalpy 0.240569 Eh
Thermal correction to Gibbs Free Energy 0.184191 Eh
Sum of electronic and zero-point Energies -426.914886 Eh
Sum of electronic and thermal Energies -426.901829 Eh
Sum of electronic and thermal Enthalpies -426.900885 Eh
Sum of electronic and thermal Free Energies -426.957263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 1.4787 -1.1263 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2686 -61.4937 -62.1903 -5.1487 8.0954 2.5861

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