GENERAL INFO

Title: 000285926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -851.973241312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8366 0.4096 0.5175 2.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8117 -105.8286 -123.9338 4.6844 0.6905 -5.0401

JOB |

Energies

Energy Value Units
SCF Done: -851.973286270 Eh
Zero-point correction 0.415750 Eh
Thermal correction to Energy 0.439676 Eh
Thermal correction to Enthalpy 0.440620 Eh
Thermal correction to Gibbs Free Energy 0.359543 Eh
Sum of electronic and zero-point Energies -851.557536 Eh
Sum of electronic and thermal Energies -851.533611 Eh
Sum of electronic and thermal Enthalpies -851.532666 Eh
Sum of electronic and thermal Free Energies -851.613743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8481 -0.1593 0.5881 2.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0699 -104.2320 -125.2126 3.0836 -1.8397 -0.0450

Report data Creative Commons License
This HTML file Creative Commons License