GENERAL INFO

Title: 000103310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2
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: -621.304870751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3203 -1.7784 0.0632 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9895 -94.0616 -87.3437 -9.8004 0.3770 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -621.304867841 Eh
Zero-point correction 0.338370 Eh
Thermal correction to Energy 0.356968 Eh
Thermal correction to Enthalpy 0.357913 Eh
Thermal correction to Gibbs Free Energy 0.288032 Eh
Sum of electronic and zero-point Energies -620.966498 Eh
Sum of electronic and thermal Energies -620.947899 Eh
Sum of electronic and thermal Enthalpies -620.946955 Eh
Sum of electronic and thermal Free Energies -621.016836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3061 -1.7899 -0.0171 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9845 -94.1699 -87.3489 9.8531 0.1330 0.1635

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