GENERAL INFO

Title: 000147688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.150392546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3909 3.7909 2.0416 6.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2536 -120.7245 -111.8143 11.2692 1.9599 -1.1418

JOB |

Energies

Energy Value Units
SCF Done: -808.150394878 Eh
Zero-point correction 0.313771 Eh
Thermal correction to Energy 0.332321 Eh
Thermal correction to Enthalpy 0.333266 Eh
Thermal correction to Gibbs Free Energy 0.268806 Eh
Sum of electronic and zero-point Energies -807.836624 Eh
Sum of electronic and thermal Energies -807.818073 Eh
Sum of electronic and thermal Enthalpies -807.817129 Eh
Sum of electronic and thermal Free Energies -807.881589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4368 3.8028 -1.8929 6.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4489 -120.4909 -111.8439 -12.0194 1.4779 0.8750

Report data Creative Commons License
This HTML file Creative Commons License