GENERAL INFO

Title: 000138494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72068
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: -621.312647819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.6801 1.3513 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9481 -84.8265 -94.3051 0.0175 -0.0214 2.5142

JOB |

Energies

Energy Value Units
SCF Done: -621.312665142 Eh
Zero-point correction 0.338948 Eh
Thermal correction to Energy 0.357335 Eh
Thermal correction to Enthalpy 0.358280 Eh
Thermal correction to Gibbs Free Energy 0.289644 Eh
Sum of electronic and zero-point Energies -620.973717 Eh
Sum of electronic and thermal Energies -620.955330 Eh
Sum of electronic and thermal Enthalpies -620.954386 Eh
Sum of electronic and thermal Free Energies -621.023021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -0.6103 -1.3842 1.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9484 -84.6118 -94.5709 -0.0197 -0.0193 -2.0447

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