GENERAL INFO

Title: 000284720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.789963609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3947 -1.8227 -3.0838 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7296 -101.9464 -101.3919 -8.6916 -3.5678 1.7842

JOB |

Energies

Energy Value Units
SCF Done: -805.789950878 Eh
Zero-point correction 0.271059 Eh
Thermal correction to Energy 0.288776 Eh
Thermal correction to Enthalpy 0.289720 Eh
Thermal correction to Gibbs Free Energy 0.223203 Eh
Sum of electronic and zero-point Energies -805.518892 Eh
Sum of electronic and thermal Energies -805.501175 Eh
Sum of electronic and thermal Enthalpies -805.500230 Eh
Sum of electronic and thermal Free Energies -805.566748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8164 2.8737 2.0156 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2814 -96.9101 -102.9946 7.2776 -0.8184 1.2390

Report data Creative Commons License
This HTML file Creative Commons License