GENERAL INFO

Title: 000010396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.617669908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3053 5.0629 -0.9118 5.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7454 -136.5968 -125.3038 38.3029 -7.7137 0.5719

JOB |

Energies

Energy Value Units
SCF Done: -855.617666086 Eh
Zero-point correction 0.485406 Eh
Thermal correction to Energy 0.510420 Eh
Thermal correction to Enthalpy 0.511364 Eh
Thermal correction to Gibbs Free Energy 0.424893 Eh
Sum of electronic and zero-point Energies -855.132260 Eh
Sum of electronic and thermal Energies -855.107246 Eh
Sum of electronic and thermal Enthalpies -855.106302 Eh
Sum of electronic and thermal Free Energies -855.192773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2825 -5.0989 0.6919 5.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5185 -137.1227 -125.2327 -39.6001 6.1776 -0.0232

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