GENERAL INFO

Title: 000292732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36
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: -706.513834608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 0.0321 0.0707 0.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4394 -118.5193 -117.5564 0.0453 0.4297 -0.8771

JOB |

Energies

Energy Value Units
SCF Done: -706.513781229 Eh
Zero-point correction 0.500406 Eh
Thermal correction to Energy 0.522343 Eh
Thermal correction to Enthalpy 0.523287 Eh
Thermal correction to Gibbs Free Energy 0.446411 Eh
Sum of electronic and zero-point Energies -706.013375 Eh
Sum of electronic and thermal Energies -705.991439 Eh
Sum of electronic and thermal Enthalpies -705.990495 Eh
Sum of electronic and thermal Free Energies -706.067370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 -0.0371 -0.0683 0.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4312 -118.6318 -117.4478 -0.0882 -0.4168 -0.8106

Report data Creative Commons License
This HTML file Creative Commons License