GENERAL INFO

Title: 000101762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82578
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: -1194.00216297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 -2.7686 -0.4704 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7637 -162.7215 -160.8718 16.8534 -3.3133 9.8024

JOB |

Energies

Energy Value Units
SCF Done: -1194.00217726 Eh
Zero-point correction 0.497171 Eh
Thermal correction to Energy 0.522401 Eh
Thermal correction to Enthalpy 0.523345 Eh
Thermal correction to Gibbs Free Energy 0.444875 Eh
Sum of electronic and zero-point Energies -1193.505006 Eh
Sum of electronic and thermal Energies -1193.479776 Eh
Sum of electronic and thermal Enthalpies -1193.478832 Eh
Sum of electronic and thermal Free Energies -1193.557303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 2.7495 -0.5226 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9478 -162.9913 -160.4811 16.9071 3.0488 -9.7923

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