GENERAL INFO

Title: 000132025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 5
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: -1227.25189225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -2.0314 -0.9692 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1264 -161.3661 -150.7299 -15.4051 -0.0935 -1.9691

JOB |

Energies

Energy Value Units
SCF Done: -1227.25188804 Eh
Zero-point correction 0.409664 Eh
Thermal correction to Energy 0.435391 Eh
Thermal correction to Enthalpy 0.436335 Eh
Thermal correction to Gibbs Free Energy 0.355506 Eh
Sum of electronic and zero-point Energies -1226.842224 Eh
Sum of electronic and thermal Energies -1226.816497 Eh
Sum of electronic and thermal Enthalpies -1226.815553 Eh
Sum of electronic and thermal Free Energies -1226.896382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 2.0979 1.0161 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9777 -162.5422 -151.0280 14.5875 1.1418 -2.3633

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