GENERAL INFO

Title: 000089790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 1
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: -732.846446879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 -2.5874 2.3890 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7807 -108.6744 -109.2318 3.4711 -8.4305 0.5947

JOB |

Energies

Energy Value Units
SCF Done: -732.846403470 Eh
Zero-point correction 0.297928 Eh
Thermal correction to Energy 0.314616 Eh
Thermal correction to Enthalpy 0.315560 Eh
Thermal correction to Gibbs Free Energy 0.253197 Eh
Sum of electronic and zero-point Energies -732.548476 Eh
Sum of electronic and thermal Energies -732.531787 Eh
Sum of electronic and thermal Enthalpies -732.530843 Eh
Sum of electronic and thermal Free Energies -732.593206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5902 -3.5541 0.0299 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8184 -109.7674 -108.5574 -8.4939 -2.8772 -0.0201

Report data Creative Commons License
This HTML file Creative Commons License