GENERAL INFO

Title: 000284589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179872
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: -1340.50402750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9364 0.1738 2.8352 3.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5622 -146.9025 -174.6468 -4.0038 -4.1410 -5.0239

JOB |

Energies

Energy Value Units
SCF Done: -1340.50400827 Eh
Zero-point correction 0.418996 Eh
Thermal correction to Energy 0.446885 Eh
Thermal correction to Enthalpy 0.447829 Eh
Thermal correction to Gibbs Free Energy 0.356289 Eh
Sum of electronic and zero-point Energies -1340.085013 Eh
Sum of electronic and thermal Energies -1340.057123 Eh
Sum of electronic and thermal Enthalpies -1340.056179 Eh
Sum of electronic and thermal Free Energies -1340.147719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 -1.5105 2.9898 3.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1230 -145.9609 -173.5154 5.2993 -5.7229 5.0920

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