GENERAL INFO

Title: 000101409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 6
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: -1264.38677647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 0.1558 -2.9345 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9758 -151.4028 -149.3987 -0.5736 -4.9082 -6.0670

JOB |

Energies

Energy Value Units
SCF Done: -1264.38677318 Eh
Zero-point correction 0.405631 Eh
Thermal correction to Energy 0.432524 Eh
Thermal correction to Enthalpy 0.433468 Eh
Thermal correction to Gibbs Free Energy 0.351540 Eh
Sum of electronic and zero-point Energies -1263.981142 Eh
Sum of electronic and thermal Energies -1263.954249 Eh
Sum of electronic and thermal Enthalpies -1263.953305 Eh
Sum of electronic and thermal Free Energies -1264.035233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6937 -0.1186 2.9477 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6817 -151.5726 -149.1413 0.7008 4.6953 -6.0942

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