GENERAL INFO

Title: 000133146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1155.71746840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2782 -1.3935 5.4036 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2976 -151.3929 -162.2181 -2.7099 -7.7606 2.7037

JOB |

Energies

Energy Value Units
SCF Done: -1155.71745635 Eh
Zero-point correction 0.475846 Eh
Thermal correction to Energy 0.500947 Eh
Thermal correction to Enthalpy 0.501891 Eh
Thermal correction to Gibbs Free Energy 0.421714 Eh
Sum of electronic and zero-point Energies -1155.241611 Eh
Sum of electronic and thermal Energies -1155.216509 Eh
Sum of electronic and thermal Enthalpies -1155.215565 Eh
Sum of electronic and thermal Free Energies -1155.295742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2896 -1.3480 5.4083 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2068 -151.3131 -162.8590 -2.6123 -8.5508 2.6324

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