GENERAL INFO

Title: 000133867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1187.98118654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -0.2420 -1.4757 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4554 -133.9944 -156.3596 -36.3427 -11.9677 -0.3272

JOB |

Energies

Energy Value Units
SCF Done: -1187.98117838 Eh
Zero-point correction 0.378291 Eh
Thermal correction to Energy 0.404748 Eh
Thermal correction to Enthalpy 0.405692 Eh
Thermal correction to Gibbs Free Energy 0.319867 Eh
Sum of electronic and zero-point Energies -1187.602887 Eh
Sum of electronic and thermal Energies -1187.576430 Eh
Sum of electronic and thermal Enthalpies -1187.575486 Eh
Sum of electronic and thermal Free Energies -1187.661311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 0.1273 1.4858 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2626 -144.1958 -156.3541 32.6757 9.5768 -2.2924

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