GENERAL INFO

Title: 000109985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 1
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: -774.481590650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7543 2.4147 1.5022 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7401 -111.3451 -118.8252 11.2923 5.3821 -0.1928

JOB |

Energies

Energy Value Units
SCF Done: -774.481544381 Eh
Zero-point correction 0.366893 Eh
Thermal correction to Energy 0.387526 Eh
Thermal correction to Enthalpy 0.388470 Eh
Thermal correction to Gibbs Free Energy 0.318899 Eh
Sum of electronic and zero-point Energies -774.114652 Eh
Sum of electronic and thermal Energies -774.094018 Eh
Sum of electronic and thermal Enthalpies -774.093074 Eh
Sum of electronic and thermal Free Energies -774.162646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 -2.7009 -1.1221 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5662 -112.3722 -118.8379 -11.5593 -3.8610 -1.6396

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