GENERAL INFO

Title: 000133766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.27135808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2571 -0.9653 -1.0665 8.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5926 -133.4498 -147.2805 12.2974 -7.7018 4.6688

JOB |

Energies

Energy Value Units
SCF Done: -1115.27133332 Eh
Zero-point correction 0.423485 Eh
Thermal correction to Energy 0.447766 Eh
Thermal correction to Enthalpy 0.448710 Eh
Thermal correction to Gibbs Free Energy 0.371123 Eh
Sum of electronic and zero-point Energies -1114.847848 Eh
Sum of electronic and thermal Energies -1114.823567 Eh
Sum of electronic and thermal Enthalpies -1114.822623 Eh
Sum of electronic and thermal Free Energies -1114.900210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2760 0.9995 -0.8667 8.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6831 -133.1243 -147.9364 12.0498 9.0938 -4.3617

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