GENERAL INFO

Title: 000223050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O8
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: -1376.60798679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0241 3.8361 3.8722 6.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5773 -148.1807 -165.5663 10.3033 12.2810 -3.2907

JOB |

Energies

Energy Value Units
SCF Done: -1376.60796958 Eh
Zero-point correction 0.409439 Eh
Thermal correction to Energy 0.437740 Eh
Thermal correction to Enthalpy 0.438684 Eh
Thermal correction to Gibbs Free Energy 0.347798 Eh
Sum of electronic and zero-point Energies -1376.198531 Eh
Sum of electronic and thermal Energies -1376.170230 Eh
Sum of electronic and thermal Enthalpies -1376.169286 Eh
Sum of electronic and thermal Free Energies -1376.260171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4262 0.3209 4.3776 6.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8601 -143.5635 -169.1447 -5.6794 11.2248 7.3572

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