GENERAL INFO

Title: 000106230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1118.88906666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4194 2.0514 1.7220 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3014 -141.9588 -154.0785 -18.1606 -16.3229 -1.5281

JOB |

Energies

Energy Value Units
SCF Done: -1118.88904743 Eh
Zero-point correction 0.487533 Eh
Thermal correction to Energy 0.516268 Eh
Thermal correction to Enthalpy 0.517212 Eh
Thermal correction to Gibbs Free Energy 0.421471 Eh
Sum of electronic and zero-point Energies -1118.401514 Eh
Sum of electronic and thermal Energies -1118.372780 Eh
Sum of electronic and thermal Enthalpies -1118.371836 Eh
Sum of electronic and thermal Free Energies -1118.467577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4464 1.9808 -1.7814 3.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7512 -141.1107 -154.2654 18.0242 -17.4624 0.8869

Report data Creative Commons License
This HTML file Creative Commons License