GENERAL INFO

Title: 000225743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O2
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: -969.738037539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2817 0.1563 2.2607 2.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0280 -137.0067 -141.6695 -5.0872 -4.6193 -3.6481

JOB |

Energies

Energy Value Units
SCF Done: -969.738012025 Eh
Zero-point correction 0.506868 Eh
Thermal correction to Energy 0.530202 Eh
Thermal correction to Enthalpy 0.531147 Eh
Thermal correction to Gibbs Free Energy 0.457787 Eh
Sum of electronic and zero-point Energies -969.231144 Eh
Sum of electronic and thermal Energies -969.207810 Eh
Sum of electronic and thermal Enthalpies -969.206865 Eh
Sum of electronic and thermal Free Energies -969.280225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2896 0.0689 -2.2641 2.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9829 -136.8025 -141.8342 5.1638 -4.6717 3.4532

Report data Creative Commons License
This HTML file Creative Commons License