GENERAL INFO

Title: 000066899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39034
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: -427.205984675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 -1.9646 -2.1186 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6385 -63.6570 -63.7609 4.8236 5.7565 -2.1962

JOB |

Energies

Energy Value Units
SCF Done: -427.205995193 Eh
Zero-point correction 0.230927 Eh
Thermal correction to Energy 0.241738 Eh
Thermal correction to Enthalpy 0.242682 Eh
Thermal correction to Gibbs Free Energy 0.194094 Eh
Sum of electronic and zero-point Energies -426.975069 Eh
Sum of electronic and thermal Energies -426.964257 Eh
Sum of electronic and thermal Enthalpies -426.963313 Eh
Sum of electronic and thermal Free Energies -427.011902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.0190 -2.0663 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2020 -63.9442 -64.0277 4.8832 -5.5431 2.4724

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