GENERAL INFO

Title: 000090846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60445
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: -658.149917726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 1.4093 -0.6548 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9012 -97.1399 -92.6452 -4.6798 1.3651 2.3682

JOB |

Energies

Energy Value Units
SCF Done: -658.149922013 Eh
Zero-point correction 0.325377 Eh
Thermal correction to Energy 0.341327 Eh
Thermal correction to Enthalpy 0.342272 Eh
Thermal correction to Gibbs Free Energy 0.280832 Eh
Sum of electronic and zero-point Energies -657.824545 Eh
Sum of electronic and thermal Energies -657.808595 Eh
Sum of electronic and thermal Enthalpies -657.807650 Eh
Sum of electronic and thermal Free Energies -657.869090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -1.3960 -0.6836 1.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9520 -96.8850 -92.7811 -4.6756 -1.3929 -2.4738

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