GENERAL INFO

Title: 000264633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O5
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: -1232.08060183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4902 0.1887 0.9946 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9942 -161.5273 -173.8667 0.2089 2.1335 0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1232.08023498 Eh
Zero-point correction 0.498938 Eh
Thermal correction to Energy 0.527222 Eh
Thermal correction to Enthalpy 0.528166 Eh
Thermal correction to Gibbs Free Energy 0.441428 Eh
Sum of electronic and zero-point Energies -1231.581297 Eh
Sum of electronic and thermal Energies -1231.553013 Eh
Sum of electronic and thermal Enthalpies -1231.552069 Eh
Sum of electronic and thermal Free Energies -1231.638807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4613 -0.3844 1.0098 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0735 -161.4897 -174.0397 -0.0552 -2.1047 -0.2890

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