GENERAL INFO

Title: 000118337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.110115831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 -0.5495 1.6507 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8649 -82.6682 -92.7348 4.1227 -1.7805 0.2871

JOB |

Energies

Energy Value Units
SCF Done: -620.110100958 Eh
Zero-point correction 0.318258 Eh
Thermal correction to Energy 0.334297 Eh
Thermal correction to Enthalpy 0.335241 Eh
Thermal correction to Gibbs Free Energy 0.272336 Eh
Sum of electronic and zero-point Energies -619.791843 Eh
Sum of electronic and thermal Energies -619.775804 Eh
Sum of electronic and thermal Enthalpies -619.774860 Eh
Sum of electronic and thermal Free Energies -619.837765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1253 -0.5615 -1.6456 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7617 -82.7594 -92.8165 -4.0875 -1.6129 -0.3965

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