GENERAL INFO

Title: 000289309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O
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: -774.452526108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9693 -0.4012 -2.7068 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4979 -115.7035 -119.0362 0.8553 -7.1567 -6.6111

JOB |

Energies

Energy Value Units
SCF Done: -774.452501295 Eh
Zero-point correction 0.367504 Eh
Thermal correction to Energy 0.387713 Eh
Thermal correction to Enthalpy 0.388658 Eh
Thermal correction to Gibbs Free Energy 0.315383 Eh
Sum of electronic and zero-point Energies -774.084997 Eh
Sum of electronic and thermal Energies -774.064788 Eh
Sum of electronic and thermal Enthalpies -774.063844 Eh
Sum of electronic and thermal Free Energies -774.137118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9587 -2.5562 1.0093 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1575 -116.0049 -117.9462 -5.8912 -0.8638 6.2704

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