GENERAL INFO

Title: 000225920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O9
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: -1603.92204181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6429 -1.1039 5.7152 5.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1705 -176.4873 -212.2111 2.2879 3.4994 1.1941

JOB |

Energies

Energy Value Units
SCF Done: -1603.92196404 Eh
Zero-point correction 0.437258 Eh
Thermal correction to Energy 0.469317 Eh
Thermal correction to Enthalpy 0.470261 Eh
Thermal correction to Gibbs Free Energy 0.369541 Eh
Sum of electronic and zero-point Energies -1603.484706 Eh
Sum of electronic and thermal Energies -1603.452647 Eh
Sum of electronic and thermal Enthalpies -1603.451703 Eh
Sum of electronic and thermal Free Energies -1603.552423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 -0.0937 5.8275 5.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0577 -178.0259 -207.4475 0.9857 10.3449 -7.1343

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