GENERAL INFO

Title: 000005659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 O 3
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: -968.744056569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9117 0.2073 1.5532 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9239 -143.7400 -134.1353 23.4403 3.4601 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -968.744069832 Eh
Zero-point correction 0.491655 Eh
Thermal correction to Energy 0.519625 Eh
Thermal correction to Enthalpy 0.520570 Eh
Thermal correction to Gibbs Free Energy 0.426288 Eh
Sum of electronic and zero-point Energies -968.252415 Eh
Sum of electronic and thermal Energies -968.224444 Eh
Sum of electronic and thermal Enthalpies -968.223500 Eh
Sum of electronic and thermal Free Energies -968.317782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9311 -0.2642 1.5203 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0630 -143.9186 -134.2613 23.5036 -2.7277 -0.9722

Report data Creative Commons License
This HTML file Creative Commons License