GENERAL INFO

Title: 000193796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115788
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: -1195.17358983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 1.4456 0.0683 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9013 -167.0393 -168.6292 -11.1467 11.9622 10.1961

JOB |

Energies

Energy Value Units
SCF Done: -1195.17348490 Eh
Zero-point correction 0.511605 Eh
Thermal correction to Energy 0.541068 Eh
Thermal correction to Enthalpy 0.542013 Eh
Thermal correction to Gibbs Free Energy 0.447896 Eh
Sum of electronic and zero-point Energies -1194.661880 Eh
Sum of electronic and thermal Energies -1194.632416 Eh
Sum of electronic and thermal Enthalpies -1194.631472 Eh
Sum of electronic and thermal Free Energies -1194.725589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 -1.4510 -0.2397 1.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0570 -171.5247 -167.0528 11.7227 -9.5248 11.4960

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