GENERAL INFO

Title: 000237907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O2
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: -817.532298699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4948 0.8980 1.3911 2.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8490 -124.6033 -119.4413 4.3407 3.5515 -0.5514

JOB |

Energies

Energy Value Units
SCF Done: -817.532234383 Eh
Zero-point correction 0.479925 Eh
Thermal correction to Energy 0.502875 Eh
Thermal correction to Enthalpy 0.503819 Eh
Thermal correction to Gibbs Free Energy 0.425751 Eh
Sum of electronic and zero-point Energies -817.052309 Eh
Sum of electronic and thermal Energies -817.029360 Eh
Sum of electronic and thermal Enthalpies -817.028416 Eh
Sum of electronic and thermal Free Energies -817.106483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4955 1.2569 -1.0759 2.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6789 -124.5612 -119.4828 -5.1558 2.2757 -1.0137

Report data Creative Commons License
This HTML file Creative Commons License