GENERAL INFO

Title: 000189467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 6
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: -1227.39961718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3222 -2.1566 0.2074 2.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2797 -141.2472 -150.1831 -3.0652 -2.1956 -8.6932

JOB |

Energies

Energy Value Units
SCF Done: -1227.39961745 Eh
Zero-point correction 0.420311 Eh
Thermal correction to Energy 0.448350 Eh
Thermal correction to Enthalpy 0.449294 Eh
Thermal correction to Gibbs Free Energy 0.361109 Eh
Sum of electronic and zero-point Energies -1226.979306 Eh
Sum of electronic and thermal Energies -1226.951268 Eh
Sum of electronic and thermal Enthalpies -1226.950324 Eh
Sum of electronic and thermal Free Energies -1227.038509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 -2.2029 -0.2780 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0322 -138.6888 -151.7984 -3.4447 -3.9100 -6.1933

Report data Creative Commons License
This HTML file Creative Commons License