GENERAL INFO

Title: 000251513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.883973361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7392 -1.5878 0.6834 1.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5299 -99.7217 -104.3024 1.0702 -0.5806 -1.1477

JOB |

Energies

Energy Value Units
SCF Done: -731.883867781 Eh
Zero-point correction 0.293338 Eh
Thermal correction to Energy 0.309031 Eh
Thermal correction to Enthalpy 0.309975 Eh
Thermal correction to Gibbs Free Energy 0.248064 Eh
Sum of electronic and zero-point Energies -731.590530 Eh
Sum of electronic and thermal Energies -731.574837 Eh
Sum of electronic and thermal Enthalpies -731.573893 Eh
Sum of electronic and thermal Free Energies -731.635804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7375 1.5993 0.6577 1.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3006 -99.6436 -104.5115 1.1522 -0.4939 0.7858

Report data Creative Commons License
This HTML file Creative Commons License