GENERAL INFO

Title: 000287598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O3
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: -962.830002499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 -0.0632 -3.5764 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9973 -123.3047 -136.2027 -9.6299 6.3847 3.6945

JOB |

Energies

Energy Value Units
SCF Done: -962.830030831 Eh
Zero-point correction 0.389827 Eh
Thermal correction to Energy 0.409443 Eh
Thermal correction to Enthalpy 0.410387 Eh
Thermal correction to Gibbs Free Energy 0.342712 Eh
Sum of electronic and zero-point Energies -962.440204 Eh
Sum of electronic and thermal Energies -962.420588 Eh
Sum of electronic and thermal Enthalpies -962.419644 Eh
Sum of electronic and thermal Free Energies -962.487318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3818 -0.1259 -3.5730 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7754 -123.3896 -136.5682 -9.5021 6.2228 3.5548

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