GENERAL INFO

Title: 000093730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: -894.817255733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2638 0.1108 -0.3553 0.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2510 -126.0347 -135.3760 -1.3268 5.5436 -1.4443

JOB |

Energies

Energy Value Units
SCF Done: -894.817251784 Eh
Zero-point correction 0.514165 Eh
Thermal correction to Energy 0.539826 Eh
Thermal correction to Enthalpy 0.540770 Eh
Thermal correction to Gibbs Free Energy 0.453697 Eh
Sum of electronic and zero-point Energies -894.303087 Eh
Sum of electronic and thermal Energies -894.277426 Eh
Sum of electronic and thermal Enthalpies -894.276482 Eh
Sum of electronic and thermal Free Energies -894.363555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 0.0917 0.3593 0.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3037 -126.1595 -135.1959 0.9286 5.5682 1.9321

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