GENERAL INFO

Title: 000163409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100997
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: -658.095162980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0616 -2.3818 -0.3153 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7243 -99.8355 -91.3712 0.4951 -0.5756 -0.3747

JOB |

Energies

Energy Value Units
SCF Done: -658.095124639 Eh
Zero-point correction 0.319749 Eh
Thermal correction to Energy 0.338227 Eh
Thermal correction to Enthalpy 0.339171 Eh
Thermal correction to Gibbs Free Energy 0.270594 Eh
Sum of electronic and zero-point Energies -657.775376 Eh
Sum of electronic and thermal Energies -657.756898 Eh
Sum of electronic and thermal Enthalpies -657.755954 Eh
Sum of electronic and thermal Free Energies -657.824530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0531 -2.3446 -0.5418 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7982 -99.7652 -91.5380 0.5612 -0.5325 -1.2243

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