GENERAL INFO

Title: 000150694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.32900658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9988 0.3929 3.8377 4.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3999 -144.7775 -149.0595 9.8465 26.5824 4.5654

JOB |

Energies

Energy Value Units
SCF Done: -1190.32897623 Eh
Zero-point correction 0.424538 Eh
Thermal correction to Energy 0.451137 Eh
Thermal correction to Enthalpy 0.452081 Eh
Thermal correction to Gibbs Free Energy 0.363933 Eh
Sum of electronic and zero-point Energies -1189.904439 Eh
Sum of electronic and thermal Energies -1189.877839 Eh
Sum of electronic and thermal Enthalpies -1189.876895 Eh
Sum of electronic and thermal Free Energies -1189.965043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0803 -0.5289 3.7558 4.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1868 -144.1774 -150.8084 10.2164 -25.7012 -4.6910

Report data Creative Commons License
This HTML file Creative Commons License