GENERAL INFO

Title: 000012452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 2
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: -887.668902016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2009 -1.3578 -2.5187 4.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9159 -119.2130 -125.9008 14.6241 0.7016 -2.8593

JOB |

Energies

Energy Value Units
SCF Done: -887.668905757 Eh
Zero-point correction 0.383689 Eh
Thermal correction to Energy 0.402500 Eh
Thermal correction to Enthalpy 0.403445 Eh
Thermal correction to Gibbs Free Energy 0.338327 Eh
Sum of electronic and zero-point Energies -887.285217 Eh
Sum of electronic and thermal Energies -887.266405 Eh
Sum of electronic and thermal Enthalpies -887.265461 Eh
Sum of electronic and thermal Free Energies -887.330579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2257 1.3143 2.5100 4.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7698 -119.5102 -126.0194 -15.5691 -0.5924 -2.8168

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