GENERAL INFO

Title: 000181311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.00539424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3088 0.1503 2.2888 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9369 -155.0734 -160.0688 5.5369 -2.0687 8.4769

JOB |

Energies

Energy Value Units
SCF Done: -1120.00529284 Eh
Zero-point correction 0.507965 Eh
Thermal correction to Energy 0.536205 Eh
Thermal correction to Enthalpy 0.537149 Eh
Thermal correction to Gibbs Free Energy 0.444513 Eh
Sum of electronic and zero-point Energies -1119.497328 Eh
Sum of electronic and thermal Energies -1119.469088 Eh
Sum of electronic and thermal Enthalpies -1119.468144 Eh
Sum of electronic and thermal Free Energies -1119.560780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0790 -0.1596 2.3071 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6843 -153.9448 -160.3685 3.8797 3.2620 -8.7013

Report data Creative Commons License
This HTML file Creative Commons License