GENERAL INFO

Title: 000227844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142858
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: -962.817250931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7147 -4.5617 -1.1268 5.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2714 -134.0411 -128.5095 10.5206 -0.4536 1.4068

JOB |

Energies

Energy Value Units
SCF Done: -962.817247842 Eh
Zero-point correction 0.387373 Eh
Thermal correction to Energy 0.407183 Eh
Thermal correction to Enthalpy 0.408127 Eh
Thermal correction to Gibbs Free Energy 0.340928 Eh
Sum of electronic and zero-point Energies -962.429875 Eh
Sum of electronic and thermal Energies -962.410065 Eh
Sum of electronic and thermal Enthalpies -962.409121 Eh
Sum of electronic and thermal Free Energies -962.476320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7099 4.5618 1.1421 5.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5167 -134.3062 -128.5674 -10.2326 0.6314 1.2454

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