GENERAL INFO

Title: 000086050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53844
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: -658.064506425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6134 -0.3658 -0.4635 0.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4693 -85.4028 -94.2731 -3.9948 4.4308 1.1367

JOB |

Energies

Energy Value Units
SCF Done: -658.064498373 Eh
Zero-point correction 0.323248 Eh
Thermal correction to Energy 0.340433 Eh
Thermal correction to Enthalpy 0.341377 Eh
Thermal correction to Gibbs Free Energy 0.274896 Eh
Sum of electronic and zero-point Energies -657.741251 Eh
Sum of electronic and thermal Energies -657.724066 Eh
Sum of electronic and thermal Enthalpies -657.723121 Eh
Sum of electronic and thermal Free Energies -657.789603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 -0.3946 0.4419 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4087 -85.4577 -94.4166 4.0858 4.6040 -0.8687

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