GENERAL INFO

Title: 000169727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 8
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: -1418.23072167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6673 -5.0031 -3.2037 6.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7665 -194.7997 -166.7951 -28.5886 3.5995 3.2643

JOB |

Energies

Energy Value Units
SCF Done: -1418.23064663 Eh
Zero-point correction 0.482354 Eh
Thermal correction to Energy 0.512350 Eh
Thermal correction to Enthalpy 0.513294 Eh
Thermal correction to Gibbs Free Energy 0.421085 Eh
Sum of electronic and zero-point Energies -1417.748293 Eh
Sum of electronic and thermal Energies -1417.718297 Eh
Sum of electronic and thermal Enthalpies -1417.717353 Eh
Sum of electronic and thermal Free Energies -1417.809562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7087 -5.1999 -2.8185 6.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1265 -193.1302 -167.7721 -28.8176 5.1787 5.1685

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