GENERAL INFO

Title: 000007782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4156
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: -658.125577504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2394 0.0477 -1.9235 2.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0647 -88.1721 -94.8022 6.2216 -5.2969 2.0559

JOB |

Energies

Energy Value Units
SCF Done: -658.125599412 Eh
Zero-point correction 0.319373 Eh
Thermal correction to Energy 0.337550 Eh
Thermal correction to Enthalpy 0.338494 Eh
Thermal correction to Gibbs Free Energy 0.271271 Eh
Sum of electronic and zero-point Energies -657.806227 Eh
Sum of electronic and thermal Energies -657.788050 Eh
Sum of electronic and thermal Enthalpies -657.787105 Eh
Sum of electronic and thermal Free Energies -657.854328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2782 0.1210 1.8949 2.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6452 -91.0912 -95.4594 -5.2874 -5.7661 -2.7567

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