GENERAL INFO

Title: 000150992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 5
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: -1232.04088111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0460 2.8936 1.5578 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2989 -158.1130 -161.1586 -14.5643 13.6465 -4.5930

JOB |

Energies

Energy Value Units
SCF Done: -1232.04084756 Eh
Zero-point correction 0.500002 Eh
Thermal correction to Energy 0.527395 Eh
Thermal correction to Enthalpy 0.528339 Eh
Thermal correction to Gibbs Free Energy 0.443725 Eh
Sum of electronic and zero-point Energies -1231.540845 Eh
Sum of electronic and thermal Energies -1231.513452 Eh
Sum of electronic and thermal Enthalpies -1231.512508 Eh
Sum of electronic and thermal Free Energies -1231.597122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9724 2.8576 1.7537 4.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5918 -156.9769 -162.2073 -14.0372 14.4612 -4.3676

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