GENERAL INFO

Title: 000074607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42065
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: -854.388833603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4125 1.4487 0.4401 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8912 -133.6161 -121.5546 14.1260 3.0144 -1.4358

JOB |

Energies

Energy Value Units
SCF Done: -854.388822757 Eh
Zero-point correction 0.459303 Eh
Thermal correction to Energy 0.484304 Eh
Thermal correction to Enthalpy 0.485248 Eh
Thermal correction to Gibbs Free Energy 0.397853 Eh
Sum of electronic and zero-point Energies -853.929520 Eh
Sum of electronic and thermal Energies -853.904519 Eh
Sum of electronic and thermal Enthalpies -853.903575 Eh
Sum of electronic and thermal Free Energies -853.990970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4053 -1.4883 0.2883 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8007 -133.9503 -121.3950 14.3842 -1.5387 0.2070

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