GENERAL INFO

Title: 000288361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184255
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: -969.769311773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0687 -1.3705 -0.0748 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8831 -140.8710 -135.8446 8.5532 -0.4001 -2.9740

JOB |

Energies

Energy Value Units
SCF Done: -969.769291566 Eh
Zero-point correction 0.505249 Eh
Thermal correction to Energy 0.529554 Eh
Thermal correction to Enthalpy 0.530499 Eh
Thermal correction to Gibbs Free Energy 0.454025 Eh
Sum of electronic and zero-point Energies -969.264042 Eh
Sum of electronic and thermal Energies -969.239737 Eh
Sum of electronic and thermal Enthalpies -969.238793 Eh
Sum of electronic and thermal Free Energies -969.315266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 0.2048 -1.3463 1.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0702 -134.9267 -141.7069 2.1916 -8.2756 -1.6886

Report data Creative Commons License
This HTML file Creative Commons License