GENERAL INFO

Title: 000165046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1193.98675256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9490 -0.6907 -3.4882 4.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3550 -151.6002 -159.5583 -3.7824 -10.6919 5.6606

JOB |

Energies

Energy Value Units
SCF Done: -1193.98676444 Eh
Zero-point correction 0.497617 Eh
Thermal correction to Energy 0.523077 Eh
Thermal correction to Enthalpy 0.524021 Eh
Thermal correction to Gibbs Free Energy 0.445091 Eh
Sum of electronic and zero-point Energies -1193.489147 Eh
Sum of electronic and thermal Energies -1193.463687 Eh
Sum of electronic and thermal Enthalpies -1193.462743 Eh
Sum of electronic and thermal Free Energies -1193.541674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9141 0.8160 3.4906 4.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8728 -151.1228 -160.2936 4.1572 11.7126 5.4533

Report data Creative Commons License
This HTML file Creative Commons License