GENERAL INFO

Title: 000020475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -966.431660298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5449 3.0740 0.0911 6.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6384 -132.4771 -129.4668 -0.9872 0.5941 1.7571

JOB |

Energies

Energy Value Units
SCF Done: -966.431682523 Eh
Zero-point correction 0.456210 Eh
Thermal correction to Energy 0.477370 Eh
Thermal correction to Enthalpy 0.478314 Eh
Thermal correction to Gibbs Free Energy 0.408998 Eh
Sum of electronic and zero-point Energies -965.975473 Eh
Sum of electronic and thermal Energies -965.954312 Eh
Sum of electronic and thermal Enthalpies -965.953368 Eh
Sum of electronic and thermal Free Energies -966.022685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5373 -3.0897 -0.0367 6.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3000 -132.5905 -129.5661 -1.4378 -1.2290 -1.8677

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