GENERAL INFO

Title: 000193431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 5
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: -1193.99281835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 6.5505 1.4381 7.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4810 -168.6383 -161.8693 3.0417 5.4444 -0.1042

JOB |

Energies

Energy Value Units
SCF Done: -1193.99263174 Eh
Zero-point correction 0.497814 Eh
Thermal correction to Energy 0.523229 Eh
Thermal correction to Enthalpy 0.524173 Eh
Thermal correction to Gibbs Free Energy 0.444075 Eh
Sum of electronic and zero-point Energies -1193.494817 Eh
Sum of electronic and thermal Energies -1193.469403 Eh
Sum of electronic and thermal Enthalpies -1193.468459 Eh
Sum of electronic and thermal Free Energies -1193.548556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2988 6.3842 -1.9515 7.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5152 -168.3549 -161.9732 -2.5509 5.7142 0.5502

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