GENERAL INFO

Title: 000109550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2
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: -731.847556900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 2.0956 -0.8352 2.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9640 -102.0523 -102.4106 -3.3654 -1.5906 -0.9193

JOB |

Energies

Energy Value Units
SCF Done: -731.847545410 Eh
Zero-point correction 0.288769 Eh
Thermal correction to Energy 0.306539 Eh
Thermal correction to Enthalpy 0.307483 Eh
Thermal correction to Gibbs Free Energy 0.238743 Eh
Sum of electronic and zero-point Energies -731.558776 Eh
Sum of electronic and thermal Energies -731.541007 Eh
Sum of electronic and thermal Enthalpies -731.540062 Eh
Sum of electronic and thermal Free Energies -731.608802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5795 2.1353 0.8010 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1200 -101.7655 -102.3842 4.5599 -1.5925 0.8791

Report data Creative Commons License
This HTML file Creative Commons License