GENERAL INFO

Title: 000022284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 3
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: -962.834308798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4151 -1.1016 1.6268 4.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9798 -127.5512 -131.5677 -18.4753 -9.9410 -0.7180

JOB |

Energies

Energy Value Units
SCF Done: -962.834316837 Eh
Zero-point correction 0.388777 Eh
Thermal correction to Energy 0.408813 Eh
Thermal correction to Enthalpy 0.409757 Eh
Thermal correction to Gibbs Free Energy 0.341605 Eh
Sum of electronic and zero-point Energies -962.445540 Eh
Sum of electronic and thermal Energies -962.425504 Eh
Sum of electronic and thermal Enthalpies -962.424560 Eh
Sum of electronic and thermal Free Energies -962.492711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3558 -1.2079 1.7107 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5420 -127.0608 -131.9305 -18.2382 -10.3433 -1.2552

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