GENERAL INFO

Title: 000193434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1001.14279726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1243 0.8230 0.8164 2.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3819 -136.5816 -135.9741 7.9126 0.2851 -4.0424

JOB |

Energies

Energy Value Units
SCF Done: -1001.14281629 Eh
Zero-point correction 0.408592 Eh
Thermal correction to Energy 0.430064 Eh
Thermal correction to Enthalpy 0.431009 Eh
Thermal correction to Gibbs Free Energy 0.359539 Eh
Sum of electronic and zero-point Energies -1000.734224 Eh
Sum of electronic and thermal Energies -1000.712752 Eh
Sum of electronic and thermal Enthalpies -1000.711808 Eh
Sum of electronic and thermal Free Energies -1000.783277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1719 -0.7917 0.7164 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1620 -136.3220 -135.6607 8.4933 -0.6863 3.7246

Report data Creative Commons License
This HTML file Creative Commons License