GENERAL INFO

Title: 000104425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83086
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: -621.305910405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3030 -1.6592 0.0167 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1789 -93.7093 -86.4182 -10.8650 0.0881 0.0480

JOB |

Energies

Energy Value Units
SCF Done: -621.305910408 Eh
Zero-point correction 0.338574 Eh
Thermal correction to Energy 0.356367 Eh
Thermal correction to Enthalpy 0.357311 Eh
Thermal correction to Gibbs Free Energy 0.290153 Eh
Sum of electronic and zero-point Energies -620.967336 Eh
Sum of electronic and thermal Energies -620.949543 Eh
Sum of electronic and thermal Enthalpies -620.948599 Eh
Sum of electronic and thermal Free Energies -621.015758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2980 -1.6632 -0.0086 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3264 -93.7811 -86.4179 10.9993 0.0429 -0.0064

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