GENERAL INFO

Title: 000228944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141950
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: -774.487535400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1356 -1.4880 -1.1762 2.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5460 -112.7056 -116.7762 -4.0638 -6.8391 -2.5692

JOB |

Energies

Energy Value Units
SCF Done: -774.487529081 Eh
Zero-point correction 0.376187 Eh
Thermal correction to Energy 0.392866 Eh
Thermal correction to Enthalpy 0.393811 Eh
Thermal correction to Gibbs Free Energy 0.333275 Eh
Sum of electronic and zero-point Energies -774.111342 Eh
Sum of electronic and thermal Energies -774.094663 Eh
Sum of electronic and thermal Enthalpies -774.093719 Eh
Sum of electronic and thermal Free Energies -774.154254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1218 1.4880 -1.1892 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9931 -112.6225 -116.7661 -3.8124 6.7262 2.4702

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