GENERAL INFO

Title: 000001247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1229.71013666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3625 7.2077 -0.5372 7.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2890 -175.6728 -160.9153 3.0750 -4.2435 1.1590

JOB |

Energies

Energy Value Units
SCF Done: -1229.71014729 Eh
Zero-point correction 0.455313 Eh
Thermal correction to Energy 0.482143 Eh
Thermal correction to Enthalpy 0.483087 Eh
Thermal correction to Gibbs Free Energy 0.399860 Eh
Sum of electronic and zero-point Energies -1229.254834 Eh
Sum of electronic and thermal Energies -1229.228004 Eh
Sum of electronic and thermal Enthalpies -1229.227060 Eh
Sum of electronic and thermal Free Energies -1229.310287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5697 -7.1469 -0.3765 7.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5560 -176.7226 -160.8160 4.3518 4.0650 -0.3073

Report data Creative Commons License
This HTML file Creative Commons License