GENERAL INFO

Title: 000017000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12022
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: -427.205914413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2547 -3.0220 -1.1677 3.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7874 -68.7578 -61.8903 -0.9690 -0.1738 -2.8633

JOB |

Energies

Energy Value Units
SCF Done: -427.205907305 Eh
Zero-point correction 0.229776 Eh
Thermal correction to Energy 0.240939 Eh
Thermal correction to Enthalpy 0.241883 Eh
Thermal correction to Gibbs Free Energy 0.194055 Eh
Sum of electronic and zero-point Energies -426.976131 Eh
Sum of electronic and thermal Energies -426.964968 Eh
Sum of electronic and thermal Enthalpies -426.964024 Eh
Sum of electronic and thermal Free Energies -427.011852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 3.0579 1.0634 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8088 -69.0423 -61.6778 1.0658 0.1649 -2.6068

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