GENERAL INFO

Title: 000239456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O2
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: -888.846011941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6624 -0.6163 0.8561 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7126 -119.9636 -129.7855 -1.2048 2.0293 6.5389

JOB |

Energies

Energy Value Units
SCF Done: -888.845996182 Eh
Zero-point correction 0.397648 Eh
Thermal correction to Energy 0.421413 Eh
Thermal correction to Enthalpy 0.422357 Eh
Thermal correction to Gibbs Free Energy 0.342679 Eh
Sum of electronic and zero-point Energies -888.448348 Eh
Sum of electronic and thermal Energies -888.424584 Eh
Sum of electronic and thermal Enthalpies -888.423639 Eh
Sum of electronic and thermal Free Energies -888.503317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 0.3551 -0.9635 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9458 -117.2204 -132.8218 0.6287 -1.6181 3.0025

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