GENERAL INFO

Title: 000143720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77738
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: -427.125223010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3159 0.6816 -1.7716 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9730 -62.1566 -65.0511 1.1149 -0.0703 3.0213

JOB |

Energies

Energy Value Units
SCF Done: -427.125220353 Eh
Zero-point correction 0.226751 Eh
Thermal correction to Energy 0.239962 Eh
Thermal correction to Enthalpy 0.240906 Eh
Thermal correction to Gibbs Free Energy 0.186436 Eh
Sum of electronic and zero-point Energies -426.898469 Eh
Sum of electronic and thermal Energies -426.885258 Eh
Sum of electronic and thermal Enthalpies -426.884314 Eh
Sum of electronic and thermal Free Energies -426.938784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3297 -0.6958 1.7557 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7695 -62.1366 -65.0515 -1.0034 0.0315 2.9568

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