GENERAL INFO

Title: 000115849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93716
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: -658.116428866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 -0.6463 1.1282 1.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2807 -95.9548 -92.8020 -2.8908 4.1022 3.9228

JOB |

Energies

Energy Value Units
SCF Done: -658.116386060 Eh
Zero-point correction 0.319165 Eh
Thermal correction to Energy 0.338291 Eh
Thermal correction to Enthalpy 0.339235 Eh
Thermal correction to Gibbs Free Energy 0.267676 Eh
Sum of electronic and zero-point Energies -657.797221 Eh
Sum of electronic and thermal Energies -657.778095 Eh
Sum of electronic and thermal Enthalpies -657.777151 Eh
Sum of electronic and thermal Free Energies -657.848711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3905 0.8360 1.0336 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7523 -97.6470 -91.7609 -2.1730 -3.3992 -3.8353

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