GENERAL INFO

Title: 000252704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.160746553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 3.4483 -1.3621 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7920 -134.2755 -101.3031 1.5906 -2.4109 7.3386

JOB |

Energies

Energy Value Units
SCF Done: -809.160763942 Eh
Zero-point correction 0.325689 Eh
Thermal correction to Energy 0.344119 Eh
Thermal correction to Enthalpy 0.345063 Eh
Thermal correction to Gibbs Free Energy 0.278545 Eh
Sum of electronic and zero-point Energies -808.835075 Eh
Sum of electronic and thermal Energies -808.816645 Eh
Sum of electronic and thermal Enthalpies -808.815701 Eh
Sum of electronic and thermal Free Energies -808.882219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 -3.4823 -1.2762 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9667 -133.7282 -100.7520 2.0688 2.2601 -6.1790

Report data Creative Commons License
This HTML file Creative Commons License