GENERAL INFO

Title: 000089306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.164570422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0833 1.3848 0.9006 1.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8928 -95.3911 -92.4756 -6.7521 -3.8450 -2.4033

JOB |

Energies

Energy Value Units
SCF Done: -658.164486820 Eh
Zero-point correction 0.324009 Eh
Thermal correction to Energy 0.340418 Eh
Thermal correction to Enthalpy 0.341363 Eh
Thermal correction to Gibbs Free Energy 0.280120 Eh
Sum of electronic and zero-point Energies -657.840478 Eh
Sum of electronic and thermal Energies -657.824068 Eh
Sum of electronic and thermal Enthalpies -657.823124 Eh
Sum of electronic and thermal Free Energies -657.884367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0866 -1.5996 0.4038 1.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8963 -96.1243 -91.7333 7.4971 -1.9911 1.7992

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