GENERAL INFO

Title: 000282195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.206827244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4177 0.6177 -0.3126 0.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8311 -105.9499 -98.4383 1.0044 -2.3154 2.3849

JOB |

Energies

Energy Value Units
SCF Done: -734.206800429 Eh
Zero-point correction 0.339411 Eh
Thermal correction to Energy 0.354810 Eh
Thermal correction to Enthalpy 0.355754 Eh
Thermal correction to Gibbs Free Energy 0.295297 Eh
Sum of electronic and zero-point Energies -733.867389 Eh
Sum of electronic and thermal Energies -733.851991 Eh
Sum of electronic and thermal Enthalpies -733.851046 Eh
Sum of electronic and thermal Free Energies -733.911503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3808 -0.2652 -0.6622 0.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0231 -98.1423 -106.1411 -2.3275 -1.7128 -1.6795

Report data Creative Commons License
This HTML file Creative Commons License