GENERAL INFO

Title: 000001441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1154.72947817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7189 -1.8911 4.1175 4.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1258 -149.8230 -153.6995 -14.4173 -15.7216 8.7840

JOB |

Energies

Energy Value Units
SCF Done: -1154.72956445 Eh
Zero-point correction 0.460723 Eh
Thermal correction to Energy 0.489647 Eh
Thermal correction to Enthalpy 0.490591 Eh
Thermal correction to Gibbs Free Energy 0.396496 Eh
Sum of electronic and zero-point Energies -1154.268841 Eh
Sum of electronic and thermal Energies -1154.239917 Eh
Sum of electronic and thermal Enthalpies -1154.238973 Eh
Sum of electronic and thermal Free Energies -1154.333068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5214 1.8146 4.2281 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8178 -146.3261 -154.5695 -14.5812 14.5652 -9.6402

Report data Creative Commons License
This HTML file Creative Commons License