GENERAL INFO

Title: 000112702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87941
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: -658.155271156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4807 -0.8334 0.8547 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2053 -92.0065 -90.8212 5.4747 -8.0707 1.8173

JOB |

Energies

Energy Value Units
SCF Done: -658.155279869 Eh
Zero-point correction 0.321407 Eh
Thermal correction to Energy 0.338974 Eh
Thermal correction to Enthalpy 0.339918 Eh
Thermal correction to Gibbs Free Energy 0.275991 Eh
Sum of electronic and zero-point Energies -657.833873 Eh
Sum of electronic and thermal Energies -657.816306 Eh
Sum of electronic and thermal Enthalpies -657.815362 Eh
Sum of electronic and thermal Free Energies -657.879289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5100 -0.7597 0.8720 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5625 -91.4828 -90.8691 4.9628 -8.2533 1.5190

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