GENERAL INFO

Title: 000112697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87945
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: -620.119811841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2087 -0.5679 -1.7554 2.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7340 -85.1040 -90.8605 0.1219 -7.6016 -4.2401

JOB |

Energies

Energy Value Units
SCF Done: -620.119849813 Eh
Zero-point correction 0.319172 Eh
Thermal correction to Energy 0.334418 Eh
Thermal correction to Enthalpy 0.335362 Eh
Thermal correction to Gibbs Free Energy 0.276009 Eh
Sum of electronic and zero-point Energies -619.800678 Eh
Sum of electronic and thermal Energies -619.785432 Eh
Sum of electronic and thermal Enthalpies -619.784488 Eh
Sum of electronic and thermal Free Energies -619.843841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 0.6428 -1.7513 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5531 -85.4019 -90.8408 -0.1133 7.5458 4.5397

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