GENERAL INFO

Title: 000065411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 6
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: -1225.00272502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1947 -0.5477 2.2170 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5012 -143.1433 -162.0478 -15.1510 13.1341 1.8283

JOB |

Energies

Energy Value Units
SCF Done: -1225.00272873 Eh
Zero-point correction 0.380842 Eh
Thermal correction to Energy 0.403923 Eh
Thermal correction to Enthalpy 0.404867 Eh
Thermal correction to Gibbs Free Energy 0.330214 Eh
Sum of electronic and zero-point Energies -1224.621886 Eh
Sum of electronic and thermal Energies -1224.598806 Eh
Sum of electronic and thermal Enthalpies -1224.597862 Eh
Sum of electronic and thermal Free Energies -1224.672515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1510 -0.5715 -2.2923 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8084 -142.7062 -161.3818 14.1675 12.9429 -1.1157

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