GENERAL INFO

Title: 000183544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113299
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: -888.865646678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 -0.9746 0.3325 1.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7321 -123.0464 -129.1164 -2.4456 0.1716 -2.1180

JOB |

Energies

Energy Value Units
SCF Done: -888.865629670 Eh
Zero-point correction 0.404051 Eh
Thermal correction to Energy 0.424854 Eh
Thermal correction to Enthalpy 0.425799 Eh
Thermal correction to Gibbs Free Energy 0.354841 Eh
Sum of electronic and zero-point Energies -888.461578 Eh
Sum of electronic and thermal Energies -888.440775 Eh
Sum of electronic and thermal Enthalpies -888.439831 Eh
Sum of electronic and thermal Free Energies -888.510789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 -0.9683 0.3579 1.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6102 -123.2972 -129.0726 -2.0258 -0.5275 -2.0787

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