GENERAL INFO

Title: 000108130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1342.77937342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 2.7367 -0.9824 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9458 -152.8478 -171.2866 2.5913 3.5435 0.6195

JOB |

Energies

Energy Value Units
SCF Done: -1342.77935277 Eh
Zero-point correction 0.462793 Eh
Thermal correction to Energy 0.492490 Eh
Thermal correction to Enthalpy 0.493435 Eh
Thermal correction to Gibbs Free Energy 0.403130 Eh
Sum of electronic and zero-point Energies -1342.316560 Eh
Sum of electronic and thermal Energies -1342.286862 Eh
Sum of electronic and thermal Enthalpies -1342.285918 Eh
Sum of electronic and thermal Free Energies -1342.376223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 -2.6421 1.2300 2.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9572 -152.6790 -170.6063 -3.1216 -3.6903 -1.5959

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