GENERAL INFO

Title: 000167603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.314947715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6500 -3.2823 -0.1466 4.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4564 -96.9543 -91.3572 -19.7829 -1.0069 -0.2933

JOB |

Energies

Energy Value Units
SCF Done: -659.314953260 Eh
Zero-point correction 0.342411 Eh
Thermal correction to Energy 0.361900 Eh
Thermal correction to Enthalpy 0.362844 Eh
Thermal correction to Gibbs Free Energy 0.290957 Eh
Sum of electronic and zero-point Energies -658.972542 Eh
Sum of electronic and thermal Energies -658.953054 Eh
Sum of electronic and thermal Enthalpies -658.952110 Eh
Sum of electronic and thermal Free Energies -659.023996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6371 -3.2998 0.0235 4.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7927 -97.2551 -91.3415 20.7174 -0.1446 0.0010

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