GENERAL INFO

Title: 000178700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -809.161295296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 -0.6431 0.8305 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2731 -122.5890 -108.8360 12.5071 1.0423 2.5587

JOB |

Energies

Energy Value Units
SCF Done: -809.161315683 Eh
Zero-point correction 0.324896 Eh
Thermal correction to Energy 0.343465 Eh
Thermal correction to Enthalpy 0.344409 Eh
Thermal correction to Gibbs Free Energy 0.274904 Eh
Sum of electronic and zero-point Energies -808.836420 Eh
Sum of electronic and thermal Energies -808.817851 Eh
Sum of electronic and thermal Enthalpies -808.816906 Eh
Sum of electronic and thermal Free Energies -808.886412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7597 0.6309 0.7979 1.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3659 -121.2520 -108.7108 13.3449 -1.3965 -1.9085

Report data Creative Commons License
This HTML file Creative Commons License