GENERAL INFO

Title: 000129186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67316
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: -887.671876565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8846 -1.1548 3.5451 4.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1351 -115.0723 -126.6304 -2.5525 -1.3049 -0.4769

JOB |

Energies

Energy Value Units
SCF Done: -887.671906325 Eh
Zero-point correction 0.383940 Eh
Thermal correction to Energy 0.403056 Eh
Thermal correction to Enthalpy 0.404000 Eh
Thermal correction to Gibbs Free Energy 0.337390 Eh
Sum of electronic and zero-point Energies -887.287966 Eh
Sum of electronic and thermal Energies -887.268850 Eh
Sum of electronic and thermal Enthalpies -887.267906 Eh
Sum of electronic and thermal Free Energies -887.334516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8863 -1.4007 3.4540 4.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3382 -115.0552 -126.8589 -2.3118 -1.6291 0.3744

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