GENERAL INFO

Title: 000071782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1306.97120738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0331 3.1369 -2.8518 4.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4105 -178.6013 -171.8223 -6.2075 -15.5017 -8.2251

JOB |

Energies

Energy Value Units
SCF Done: -1306.97059355 Eh
Zero-point correction 0.490769 Eh
Thermal correction to Energy 0.516848 Eh
Thermal correction to Enthalpy 0.517792 Eh
Thermal correction to Gibbs Free Energy 0.432510 Eh
Sum of electronic and zero-point Energies -1306.479825 Eh
Sum of electronic and thermal Energies -1306.453746 Eh
Sum of electronic and thermal Enthalpies -1306.452802 Eh
Sum of electronic and thermal Free Energies -1306.538083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2325 3.3264 -2.5418 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9531 -175.2288 -172.6656 -4.7484 -16.1611 -7.0543

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