GENERAL INFO

Title: 000019082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.395627862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 1.8003 0.7785 2.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3454 -128.9838 -124.7567 8.4631 4.2274 -4.0963

JOB |

Energies

Energy Value Units
SCF Done: -854.395622979 Eh
Zero-point correction 0.462361 Eh
Thermal correction to Energy 0.486916 Eh
Thermal correction to Enthalpy 0.487860 Eh
Thermal correction to Gibbs Free Energy 0.401364 Eh
Sum of electronic and zero-point Energies -853.933262 Eh
Sum of electronic and thermal Energies -853.908707 Eh
Sum of electronic and thermal Enthalpies -853.907762 Eh
Sum of electronic and thermal Free Energies -853.994259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 1.8418 0.6736 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5319 -129.5011 -124.3159 8.4036 3.6240 -3.8567

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