GENERAL INFO

Title: 000038415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -544.895230816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3082 -1.0878 -0.3129 1.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4764 -80.6465 -80.7956 1.9822 -0.8139 1.5108

JOB |

Energies

Energy Value Units
SCF Done: -544.895207489 Eh
Zero-point correction 0.309624 Eh
Thermal correction to Energy 0.326778 Eh
Thermal correction to Enthalpy 0.327722 Eh
Thermal correction to Gibbs Free Energy 0.263346 Eh
Sum of electronic and zero-point Energies -544.585584 Eh
Sum of electronic and thermal Energies -544.568429 Eh
Sum of electronic and thermal Enthalpies -544.567485 Eh
Sum of electronic and thermal Free Energies -544.631861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0230 -1.3829 0.1862 1.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0442 -80.8642 -81.1270 -0.6712 -0.4579 -1.6101

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