GENERAL INFO

Title: 000092121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60233
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: -964.009188514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9299 2.7803 -2.6657 4.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6653 -132.0473 -122.5427 15.1614 17.3893 -1.9900

JOB |

Energies

Energy Value Units
SCF Done: -964.008929919 Eh
Zero-point correction 0.410496 Eh
Thermal correction to Energy 0.430993 Eh
Thermal correction to Enthalpy 0.431937 Eh
Thermal correction to Gibbs Free Energy 0.362541 Eh
Sum of electronic and zero-point Energies -963.598434 Eh
Sum of electronic and thermal Energies -963.577937 Eh
Sum of electronic and thermal Enthalpies -963.576993 Eh
Sum of electronic and thermal Free Energies -963.646389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9436 2.3571 -3.0315 4.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6852 -133.0774 -122.6517 18.0989 16.1407 -1.4255

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