GENERAL INFO

Title: 000026948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1189.22738478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4842 0.9926 5.9859 6.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0882 -150.1504 -153.1647 14.1526 7.2934 -5.8187

JOB |

Energies

Energy Value Units
SCF Done: -1189.22738201 Eh
Zero-point correction 0.399907 Eh
Thermal correction to Energy 0.425368 Eh
Thermal correction to Enthalpy 0.426312 Eh
Thermal correction to Gibbs Free Energy 0.344204 Eh
Sum of electronic and zero-point Energies -1188.827475 Eh
Sum of electronic and thermal Energies -1188.802014 Eh
Sum of electronic and thermal Enthalpies -1188.801070 Eh
Sum of electronic and thermal Free Energies -1188.883178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4913 -0.0651 6.0640 6.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0095 -148.7402 -155.6186 12.9979 10.3353 -5.0494

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