GENERAL INFO

Title: 000126873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 2
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: -853.212395115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3766 -2.2431 3.1374 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4327 -119.9705 -123.8085 3.1610 5.0285 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -853.212379330 Eh
Zero-point correction 0.444687 Eh
Thermal correction to Energy 0.465630 Eh
Thermal correction to Enthalpy 0.466574 Eh
Thermal correction to Gibbs Free Energy 0.395529 Eh
Sum of electronic and zero-point Energies -852.767692 Eh
Sum of electronic and thermal Energies -852.746750 Eh
Sum of electronic and thermal Enthalpies -852.745805 Eh
Sum of electronic and thermal Free Energies -852.816851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 -2.2664 -3.1199 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5037 -120.0483 -123.8016 -2.9586 5.2323 -0.0592

Report data Creative Commons License
This HTML file Creative Commons License