GENERAL INFO

Title: 000130685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1153.53759487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 -2.9434 0.6062 3.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3228 -147.6600 -150.2704 -10.3867 -17.9453 0.1090

JOB |

Energies

Energy Value Units
SCF Done: -1153.53756223 Eh
Zero-point correction 0.447535 Eh
Thermal correction to Energy 0.471272 Eh
Thermal correction to Enthalpy 0.472216 Eh
Thermal correction to Gibbs Free Energy 0.395165 Eh
Sum of electronic and zero-point Energies -1153.090027 Eh
Sum of electronic and thermal Energies -1153.066291 Eh
Sum of electronic and thermal Enthalpies -1153.065346 Eh
Sum of electronic and thermal Free Energies -1153.142397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 2.9465 0.5645 3.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3363 -147.3490 -150.3164 -9.2715 18.2072 -0.2986

Report data Creative Commons License
This HTML file Creative Commons License