GENERAL INFO

Title: 000165684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 4
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: -1156.88960647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1788 -0.3357 -3.2714 4.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8983 -139.7187 -164.6198 -18.6226 22.9078 0.2483

JOB |

Energies

Energy Value Units
SCF Done: -1156.88958312 Eh
Zero-point correction 0.496689 Eh
Thermal correction to Energy 0.522644 Eh
Thermal correction to Enthalpy 0.523588 Eh
Thermal correction to Gibbs Free Energy 0.442745 Eh
Sum of electronic and zero-point Energies -1156.392895 Eh
Sum of electronic and thermal Energies -1156.366939 Eh
Sum of electronic and thermal Enthalpies -1156.365995 Eh
Sum of electronic and thermal Free Energies -1156.446839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2260 -0.0313 3.2425 4.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1348 -142.3576 -164.3046 23.5227 21.9139 -2.1770

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