GENERAL INFO

Title: 000104387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.134712351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9654 0.0732 0.1365 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9272 -115.4860 -119.6194 -2.2661 1.8490 -1.1825

JOB |

Energies

Energy Value Units
SCF Done: -853.134669279 Eh
Zero-point correction 0.436538 Eh
Thermal correction to Energy 0.462153 Eh
Thermal correction to Enthalpy 0.463097 Eh
Thermal correction to Gibbs Free Energy 0.375127 Eh
Sum of electronic and zero-point Energies -852.698132 Eh
Sum of electronic and thermal Energies -852.672517 Eh
Sum of electronic and thermal Enthalpies -852.671572 Eh
Sum of electronic and thermal Free Energies -852.759542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9621 0.1627 -0.0810 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6858 -115.1029 -119.9588 -0.9632 -2.3722 -0.8425

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