GENERAL INFO

Title: 000286333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O6
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: -1340.36773273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9217 -0.1693 0.5229 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9977 -170.3396 -160.0031 -2.7912 0.4170 -3.9728

JOB |

Energies

Energy Value Units
SCF Done: -1340.36768121 Eh
Zero-point correction 0.416859 Eh
Thermal correction to Energy 0.445087 Eh
Thermal correction to Enthalpy 0.446031 Eh
Thermal correction to Gibbs Free Energy 0.355557 Eh
Sum of electronic and zero-point Energies -1339.950822 Eh
Sum of electronic and thermal Energies -1339.922595 Eh
Sum of electronic and thermal Enthalpies -1339.921650 Eh
Sum of electronic and thermal Free Energies -1340.012124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9258 -0.5226 -0.0947 3.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8295 -162.2440 -167.8684 0.4706 -5.7413 5.6357

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