GENERAL INFO

Title: 000265323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O6
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: -1304.82172270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 1.0468 -0.2523 1.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0879 -153.6137 -161.0039 -0.2425 -14.9431 -4.2864

JOB |

Energies

Energy Value Units
SCF Done: -1304.82191287 Eh
Zero-point correction 0.462876 Eh
Thermal correction to Energy 0.489185 Eh
Thermal correction to Enthalpy 0.490129 Eh
Thermal correction to Gibbs Free Energy 0.403826 Eh
Sum of electronic and zero-point Energies -1304.359037 Eh
Sum of electronic and thermal Energies -1304.332728 Eh
Sum of electronic and thermal Enthalpies -1304.331784 Eh
Sum of electronic and thermal Free Energies -1304.418087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8471 1.0480 0.2419 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7956 -153.9970 -162.5421 0.3757 -14.3710 4.9581

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