GENERAL INFO

Title: 000093147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -888.874668166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1625 0.5607 -0.9126 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1859 -119.0577 -129.4260 8.1817 -1.5611 -0.3891

JOB |

Energies

Energy Value Units
SCF Done: -888.874666212 Eh
Zero-point correction 0.402410 Eh
Thermal correction to Energy 0.423966 Eh
Thermal correction to Enthalpy 0.424910 Eh
Thermal correction to Gibbs Free Energy 0.352779 Eh
Sum of electronic and zero-point Energies -888.472256 Eh
Sum of electronic and thermal Energies -888.450700 Eh
Sum of electronic and thermal Enthalpies -888.449756 Eh
Sum of electronic and thermal Free Energies -888.521888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 -0.5721 0.9072 1.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0966 -119.0881 -129.4952 -8.1744 1.3365 -0.2020

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