GENERAL INFO

Title: 000131836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1303.59423897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5673 -4.4907 1.1899 4.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5595 -166.9428 -165.5782 -8.1137 -8.7021 1.8743

JOB |

Energies

Energy Value Units
SCF Done: -1303.59427307 Eh
Zero-point correction 0.431370 Eh
Thermal correction to Energy 0.461257 Eh
Thermal correction to Enthalpy 0.462201 Eh
Thermal correction to Gibbs Free Energy 0.368881 Eh
Sum of electronic and zero-point Energies -1303.162903 Eh
Sum of electronic and thermal Energies -1303.133016 Eh
Sum of electronic and thermal Enthalpies -1303.132072 Eh
Sum of electronic and thermal Free Energies -1303.225393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6874 -3.9359 2.3885 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6828 -165.7783 -166.2900 -10.7852 -5.6430 1.2488

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