GENERAL INFO

Title: 000102578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.906519546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 1.6752 -1.8075 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8927 -81.4113 -87.5641 3.0842 -5.1798 5.5752

JOB |

Energies

Energy Value Units
SCF Done: -618.906483907 Eh
Zero-point correction 0.293970 Eh
Thermal correction to Energy 0.309495 Eh
Thermal correction to Enthalpy 0.310439 Eh
Thermal correction to Gibbs Free Energy 0.250759 Eh
Sum of electronic and zero-point Energies -618.612514 Eh
Sum of electronic and thermal Energies -618.596989 Eh
Sum of electronic and thermal Enthalpies -618.596045 Eh
Sum of electronic and thermal Free Energies -618.655725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 1.5526 1.8131 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1298 -88.1077 -87.6841 1.0825 3.8818 -6.6699

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