GENERAL INFO

Title: 000050941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.110904242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 0.4319 -1.4180 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3949 -83.3932 -84.1817 -0.0160 4.2072 2.2918

JOB |

Energies

Energy Value Units
SCF Done: -546.110876732 Eh
Zero-point correction 0.332794 Eh
Thermal correction to Energy 0.350479 Eh
Thermal correction to Enthalpy 0.351423 Eh
Thermal correction to Gibbs Free Energy 0.284983 Eh
Sum of electronic and zero-point Energies -545.778083 Eh
Sum of electronic and thermal Energies -545.760398 Eh
Sum of electronic and thermal Enthalpies -545.759454 Eh
Sum of electronic and thermal Free Energies -545.825893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 0.4983 1.3970 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3243 -83.6232 -84.0872 0.2360 4.0742 -2.3168

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