GENERAL INFO

Title: 000105046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1157.14020926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1976 -2.8061 1.1473 4.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6103 -148.3436 -155.3831 -5.2135 -6.3009 6.1497

JOB |

Energies

Energy Value Units
SCF Done: -1157.14014048 Eh
Zero-point correction 0.507682 Eh
Thermal correction to Energy 0.536952 Eh
Thermal correction to Enthalpy 0.537896 Eh
Thermal correction to Gibbs Free Energy 0.441801 Eh
Sum of electronic and zero-point Energies -1156.632459 Eh
Sum of electronic and thermal Energies -1156.603189 Eh
Sum of electronic and thermal Enthalpies -1156.602245 Eh
Sum of electronic and thermal Free Energies -1156.698339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1708 2.6934 -1.4506 4.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1532 -147.6188 -156.1537 6.0437 5.7308 5.4814

Report data Creative Commons License
This HTML file Creative Commons License