GENERAL INFO

Title: 000124922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1266.74940671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8916 0.7907 3.8221 8.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9734 -148.9807 -170.2975 -3.2108 11.7047 0.9175

JOB |

Energies

Energy Value Units
SCF Done: -1266.74950653 Eh
Zero-point correction 0.455955 Eh
Thermal correction to Energy 0.481349 Eh
Thermal correction to Enthalpy 0.482293 Eh
Thermal correction to Gibbs Free Energy 0.402854 Eh
Sum of electronic and zero-point Energies -1266.293551 Eh
Sum of electronic and thermal Energies -1266.268158 Eh
Sum of electronic and thermal Enthalpies -1266.267213 Eh
Sum of electronic and thermal Free Energies -1266.346653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8486 1.0752 3.8403 8.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6914 -148.8649 -170.7709 -2.3116 12.7755 -0.4077

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