GENERAL INFO

Title: 000281043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.528449368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9650 -1.2289 0.6191 1.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2130 -94.6866 -86.8873 1.0960 -2.8861 2.0320

JOB |

Energies

Energy Value Units
SCF Done: -655.528395792 Eh
Zero-point correction 0.265279 Eh
Thermal correction to Energy 0.279798 Eh
Thermal correction to Enthalpy 0.280742 Eh
Thermal correction to Gibbs Free Energy 0.222199 Eh
Sum of electronic and zero-point Energies -655.263117 Eh
Sum of electronic and thermal Energies -655.248598 Eh
Sum of electronic and thermal Enthalpies -655.247653 Eh
Sum of electronic and thermal Free Energies -655.306197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7790 -1.2854 -0.7516 1.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3524 -94.7376 -88.3641 -0.7721 -3.9851 -1.6196

Report data Creative Commons License
This HTML file Creative Commons License