GENERAL INFO

Title: 000119139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1230.84970672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1574 0.3883 -1.0378 3.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9997 -172.3038 -164.3177 15.4645 6.6393 -0.9315

JOB |

Energies

Energy Value Units
SCF Done: -1230.84963753 Eh
Zero-point correction 0.474869 Eh
Thermal correction to Energy 0.503914 Eh
Thermal correction to Enthalpy 0.504858 Eh
Thermal correction to Gibbs Free Energy 0.406900 Eh
Sum of electronic and zero-point Energies -1230.374768 Eh
Sum of electronic and thermal Energies -1230.345723 Eh
Sum of electronic and thermal Enthalpies -1230.344779 Eh
Sum of electronic and thermal Free Energies -1230.442737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1573 0.4567 -1.0081 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0689 -178.0970 -164.1228 6.1935 -6.1249 2.1238

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