GENERAL INFO

Title: 000092748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1195.18713575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4557 -4.0926 -0.8950 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5743 -161.3308 -158.2913 -10.3101 -11.6170 7.3614

JOB |

Energies

Energy Value Units
SCF Done: -1195.18715610 Eh
Zero-point correction 0.519750 Eh
Thermal correction to Energy 0.545623 Eh
Thermal correction to Enthalpy 0.546568 Eh
Thermal correction to Gibbs Free Energy 0.467121 Eh
Sum of electronic and zero-point Energies -1194.667406 Eh
Sum of electronic and thermal Energies -1194.641533 Eh
Sum of electronic and thermal Enthalpies -1194.640589 Eh
Sum of electronic and thermal Free Energies -1194.720035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5212 3.9882 0.9632 6.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9923 -160.6456 -158.4101 9.9638 11.6432 7.5306

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