GENERAL INFO

Title: 000184075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1116.22831993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4322 -0.5473 0.7175 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1239 -147.5726 -144.8375 1.5205 -3.4757 4.3684

JOB |

Energies

Energy Value Units
SCF Done: -1116.22807993 Eh
Zero-point correction 0.435346 Eh
Thermal correction to Energy 0.456770 Eh
Thermal correction to Enthalpy 0.457714 Eh
Thermal correction to Gibbs Free Energy 0.382071 Eh
Sum of electronic and zero-point Energies -1115.792734 Eh
Sum of electronic and thermal Energies -1115.771310 Eh
Sum of electronic and thermal Enthalpies -1115.770366 Eh
Sum of electronic and thermal Free Energies -1115.846009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 0.1828 0.8931 1.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9349 -143.4553 -149.4849 -1.5219 4.0624 -2.9879

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