GENERAL INFO

Title: 000137101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 1
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: -779.234644412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0661 1.6275 -0.2715 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1864 -117.7904 -117.0851 13.4358 1.8476 4.5453

JOB |

Energies

Energy Value Units
SCF Done: -779.234567257 Eh
Zero-point correction 0.454102 Eh
Thermal correction to Energy 0.478119 Eh
Thermal correction to Enthalpy 0.479064 Eh
Thermal correction to Gibbs Free Energy 0.396739 Eh
Sum of electronic and zero-point Energies -778.780465 Eh
Sum of electronic and thermal Energies -778.756448 Eh
Sum of electronic and thermal Enthalpies -778.755504 Eh
Sum of electronic and thermal Free Energies -778.837828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0854 -1.4838 0.6072 4.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8283 -115.4870 -119.0567 -13.3485 1.1248 4.1597

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