GENERAL INFO

Title: 000107509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84979
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: -1155.72656445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9290 -2.3557 2.0559 5.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9591 -152.3496 -158.2745 -6.7900 -10.6098 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -1155.72653275 Eh
Zero-point correction 0.475658 Eh
Thermal correction to Energy 0.500580 Eh
Thermal correction to Enthalpy 0.501524 Eh
Thermal correction to Gibbs Free Energy 0.421527 Eh
Sum of electronic and zero-point Energies -1155.250875 Eh
Sum of electronic and thermal Energies -1155.225953 Eh
Sum of electronic and thermal Enthalpies -1155.225009 Eh
Sum of electronic and thermal Free Energies -1155.305006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9217 2.4403 1.9695 5.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7968 -152.1786 -158.3953 -6.2682 11.4804 -0.0798

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