GENERAL INFO

Title: 000043851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29101
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: -658.117538001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6677 0.7683 -1.2316 1.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5945 -89.1146 -93.8311 0.4251 2.7698 4.3937

JOB |

Energies

Energy Value Units
SCF Done: -658.117488201 Eh
Zero-point correction 0.318044 Eh
Thermal correction to Energy 0.336523 Eh
Thermal correction to Enthalpy 0.337467 Eh
Thermal correction to Gibbs Free Energy 0.269783 Eh
Sum of electronic and zero-point Energies -657.799444 Eh
Sum of electronic and thermal Energies -657.780965 Eh
Sum of electronic and thermal Enthalpies -657.780021 Eh
Sum of electronic and thermal Free Energies -657.847706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7182 -0.5568 -1.3144 1.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3060 -87.7835 -95.3977 0.9233 -2.4081 -3.3552

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