GENERAL INFO

Title: 000151448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -964.013545233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4356 2.8999 1.2255 3.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8519 -129.5233 -133.8311 -17.4186 8.9983 3.6431

JOB |

Energies

Energy Value Units
SCF Done: -964.013571188 Eh
Zero-point correction 0.411426 Eh
Thermal correction to Energy 0.431531 Eh
Thermal correction to Enthalpy 0.432475 Eh
Thermal correction to Gibbs Free Energy 0.364293 Eh
Sum of electronic and zero-point Energies -963.602145 Eh
Sum of electronic and thermal Energies -963.582041 Eh
Sum of electronic and thermal Enthalpies -963.581096 Eh
Sum of electronic and thermal Free Energies -963.649278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4285 2.8925 1.2574 3.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4241 -129.1008 -133.6204 -17.2748 8.2633 3.4165

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