GENERAL INFO

Title: 000299977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O2
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: -849.639823672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 3.0110 -0.7668 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4404 -124.1698 -120.7997 6.4867 4.8531 0.7462

JOB |

Energies

Energy Value Units
SCF Done: -849.639780821 Eh
Zero-point correction 0.371215 Eh
Thermal correction to Energy 0.393790 Eh
Thermal correction to Enthalpy 0.394734 Eh
Thermal correction to Gibbs Free Energy 0.316246 Eh
Sum of electronic and zero-point Energies -849.268566 Eh
Sum of electronic and thermal Energies -849.245991 Eh
Sum of electronic and thermal Enthalpies -849.245047 Eh
Sum of electronic and thermal Free Energies -849.323535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0418 -2.9387 -1.0089 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3069 -123.9783 -121.1149 7.4420 -3.6573 -0.7316

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