GENERAL INFO

Title: 000072625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.80380479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7528 0.9560 1.1732 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6891 -160.8828 -155.1501 1.3883 -2.7723 -1.5058

JOB |

Energies

Energy Value Units
SCF Done: -1192.80375422 Eh
Zero-point correction 0.461540 Eh
Thermal correction to Energy 0.491313 Eh
Thermal correction to Enthalpy 0.492257 Eh
Thermal correction to Gibbs Free Energy 0.399848 Eh
Sum of electronic and zero-point Energies -1192.342214 Eh
Sum of electronic and thermal Energies -1192.312441 Eh
Sum of electronic and thermal Enthalpies -1192.311497 Eh
Sum of electronic and thermal Free Energies -1192.403906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4842 0.9615 1.4975 2.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6107 -159.7994 -155.3513 0.1821 -3.2857 -1.7175

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