GENERAL INFO

Title: 000064943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 6
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: -1307.17555629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9843 -5.3425 0.6376 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5371 -178.6597 -170.9204 5.7483 -23.8503 -5.7344

JOB |

Energies

Energy Value Units
SCF Done: -1307.17556262 Eh
Zero-point correction 0.505749 Eh
Thermal correction to Energy 0.533320 Eh
Thermal correction to Enthalpy 0.534264 Eh
Thermal correction to Gibbs Free Energy 0.450773 Eh
Sum of electronic and zero-point Energies -1306.669813 Eh
Sum of electronic and thermal Energies -1306.642243 Eh
Sum of electronic and thermal Enthalpies -1306.641298 Eh
Sum of electronic and thermal Free Energies -1306.724789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9759 5.3536 -0.5672 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3302 -178.5289 -171.5810 -5.5244 24.0966 -5.8228

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