GENERAL INFO

Title: 000253009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O8
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: -1414.56126826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4752 2.6173 2.3202 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9319 -169.6306 -145.3178 -5.0008 -13.6728 3.4488

JOB |

Energies

Energy Value Units
SCF Done: -1414.56124554 Eh
Zero-point correction 0.410525 Eh
Thermal correction to Energy 0.441357 Eh
Thermal correction to Enthalpy 0.442301 Eh
Thermal correction to Gibbs Free Energy 0.346941 Eh
Sum of electronic and zero-point Energies -1414.150721 Eh
Sum of electronic and thermal Energies -1414.119889 Eh
Sum of electronic and thermal Enthalpies -1414.118944 Eh
Sum of electronic and thermal Free Energies -1414.214304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4974 2.6623 2.2531 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5727 -150.3381 -169.1134 16.9086 2.6558 0.0428

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