GENERAL INFO

Title: 000242145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O4
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: -1001.10810751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 2.2884 1.3092 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8520 -128.3662 -132.4134 0.9915 -6.3642 -1.6905

JOB |

Energies

Energy Value Units
SCF Done: -1001.10811588 Eh
Zero-point correction 0.405074 Eh
Thermal correction to Energy 0.428918 Eh
Thermal correction to Enthalpy 0.429863 Eh
Thermal correction to Gibbs Free Energy 0.345252 Eh
Sum of electronic and zero-point Energies -1000.703042 Eh
Sum of electronic and thermal Energies -1000.679197 Eh
Sum of electronic and thermal Enthalpies -1000.678253 Eh
Sum of electronic and thermal Free Energies -1000.762864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7257 2.5713 -0.9262 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6542 -128.8011 -130.8872 -0.5480 -5.8468 1.9285

Report data Creative Commons License
This HTML file Creative Commons License