GENERAL INFO

Title: 000163811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1154.49653399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 -1.0864 -2.2796 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1594 -155.4444 -152.9264 -10.6460 -22.5683 6.2450

JOB |

Energies

Energy Value Units
SCF Done: -1154.49659096 Eh
Zero-point correction 0.455542 Eh
Thermal correction to Energy 0.478429 Eh
Thermal correction to Enthalpy 0.479373 Eh
Thermal correction to Gibbs Free Energy 0.405229 Eh
Sum of electronic and zero-point Energies -1154.041049 Eh
Sum of electronic and thermal Energies -1154.018162 Eh
Sum of electronic and thermal Enthalpies -1154.017218 Eh
Sum of electronic and thermal Free Energies -1154.091361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1297 0.8764 -2.3671 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2494 -156.5708 -151.7895 -9.0960 23.1836 -5.8622

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