GENERAL INFO

Title: 000263262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.089640197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3436 0.6842 0.5959 0.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7429 -101.7736 -102.2078 3.9014 2.2750 -4.9263

JOB |

Energies

Energy Value Units
SCF Done: -733.089605161 Eh
Zero-point correction 0.314638 Eh
Thermal correction to Energy 0.331895 Eh
Thermal correction to Enthalpy 0.332839 Eh
Thermal correction to Gibbs Free Energy 0.264286 Eh
Sum of electronic and zero-point Energies -732.774967 Eh
Sum of electronic and thermal Energies -732.757710 Eh
Sum of electronic and thermal Enthalpies -732.756766 Eh
Sum of electronic and thermal Free Energies -732.825319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 0.7414 0.5229 0.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8315 -102.6377 -101.2737 4.1076 1.7032 -4.8782

Report data Creative Commons License
This HTML file Creative Commons License