GENERAL INFO

Title: 000124072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91095
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: -1264.33412681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1839 -2.2778 -4.4259 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3177 -176.2893 -140.2366 1.6385 -2.6084 15.5396

JOB |

Energies

Energy Value Units
SCF Done: -1264.33403675 Eh
Zero-point correction 0.405414 Eh
Thermal correction to Energy 0.431828 Eh
Thermal correction to Enthalpy 0.432772 Eh
Thermal correction to Gibbs Free Energy 0.348229 Eh
Sum of electronic and zero-point Energies -1263.928622 Eh
Sum of electronic and thermal Energies -1263.902209 Eh
Sum of electronic and thermal Enthalpies -1263.901265 Eh
Sum of electronic and thermal Free Energies -1263.985807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 -3.4788 3.5650 4.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2077 -161.4547 -149.4337 -8.1482 -8.3302 -20.7736

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