GENERAL INFO

Title: 000223804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O8
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: -1528.82539882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9838 9.9063 -2.4113 10.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4691 -201.8768 -180.6451 3.9086 2.4165 6.9981

JOB |

Energies

Energy Value Units
SCF Done: -1528.82529492 Eh
Zero-point correction 0.431386 Eh
Thermal correction to Energy 0.462943 Eh
Thermal correction to Enthalpy 0.463887 Eh
Thermal correction to Gibbs Free Energy 0.363964 Eh
Sum of electronic and zero-point Energies -1528.393909 Eh
Sum of electronic and thermal Energies -1528.362352 Eh
Sum of electronic and thermal Enthalpies -1528.361408 Eh
Sum of electronic and thermal Free Energies -1528.461331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3405 -9.7384 -2.8763 10.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3890 -197.8729 -181.5152 8.3086 -0.3543 -8.3970

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