GENERAL INFO

Title: 000294350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O6
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: -1226.26036232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5313 0.4611 0.9498 1.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8309 -138.2687 -155.1963 -4.4082 0.4719 -7.5206

JOB |

Energies

Energy Value Units
SCF Done: -1226.26036345 Eh
Zero-point correction 0.399540 Eh
Thermal correction to Energy 0.427274 Eh
Thermal correction to Enthalpy 0.428218 Eh
Thermal correction to Gibbs Free Energy 0.336929 Eh
Sum of electronic and zero-point Energies -1225.860823 Eh
Sum of electronic and thermal Energies -1225.833089 Eh
Sum of electronic and thermal Enthalpies -1225.832145 Eh
Sum of electronic and thermal Free Energies -1225.923434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5332 -0.4623 -0.9481 1.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7478 -138.3069 -155.1594 4.4324 -0.4648 -7.4666

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