GENERAL INFO

Title: 000233298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O5
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: -1302.20001610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 6.3608 -1.9197 6.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9777 -176.6622 -179.5134 -0.8360 6.4794 10.4133

JOB |

Energies

Energy Value Units
SCF Done: -1302.19999233 Eh
Zero-point correction 0.398568 Eh
Thermal correction to Energy 0.425474 Eh
Thermal correction to Enthalpy 0.426418 Eh
Thermal correction to Gibbs Free Energy 0.335752 Eh
Sum of electronic and zero-point Energies -1301.801424 Eh
Sum of electronic and thermal Energies -1301.774519 Eh
Sum of electronic and thermal Enthalpies -1301.773575 Eh
Sum of electronic and thermal Free Energies -1301.864240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 -6.6709 -0.2519 6.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4010 -186.0627 -172.9012 0.8152 1.3990 7.1921

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