GENERAL INFO

Title: 000189188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.717609474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -0.5049 0.1976 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2483 -78.2161 -82.4700 1.2204 -0.3030 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -543.717613812 Eh
Zero-point correction 0.287163 Eh
Thermal correction to Energy 0.302832 Eh
Thermal correction to Enthalpy 0.303776 Eh
Thermal correction to Gibbs Free Energy 0.245962 Eh
Sum of electronic and zero-point Energies -543.430450 Eh
Sum of electronic and thermal Energies -543.414782 Eh
Sum of electronic and thermal Enthalpies -543.413838 Eh
Sum of electronic and thermal Free Energies -543.471652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1558 -0.5040 0.2063 0.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2070 -78.2638 -82.4601 1.1390 -0.4542 -0.1199

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