GENERAL INFO

Title: 000131867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1267.72180312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0197 2.9893 1.4759 6.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2176 -158.5572 -171.5401 -7.4318 1.0817 -6.3587

JOB |

Energies

Energy Value Units
SCF Done: -1267.72159810 Eh
Zero-point correction 0.459125 Eh
Thermal correction to Energy 0.486178 Eh
Thermal correction to Enthalpy 0.487122 Eh
Thermal correction to Gibbs Free Energy 0.400455 Eh
Sum of electronic and zero-point Energies -1267.262473 Eh
Sum of electronic and thermal Energies -1267.235420 Eh
Sum of electronic and thermal Enthalpies -1267.234476 Eh
Sum of electronic and thermal Free Energies -1267.321143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7781 -2.0739 -3.0292 6.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7311 -155.7492 -175.5096 7.5908 1.6340 -0.7615

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