GENERAL INFO

Title: 000240221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.889753351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1497 2.6541 -1.2527 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5644 -91.9305 -94.8805 5.1224 7.2954 0.8207

JOB |

Energies

Energy Value Units
SCF Done: -730.889753602 Eh
Zero-point correction 0.284035 Eh
Thermal correction to Energy 0.299760 Eh
Thermal correction to Enthalpy 0.300704 Eh
Thermal correction to Gibbs Free Energy 0.241873 Eh
Sum of electronic and zero-point Energies -730.605719 Eh
Sum of electronic and thermal Energies -730.589994 Eh
Sum of electronic and thermal Enthalpies -730.589050 Eh
Sum of electronic and thermal Free Energies -730.647880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2221 2.6686 -1.1492 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3785 -92.4628 -94.6132 4.9177 7.4684 0.8545

Report data Creative Commons License
This HTML file Creative Commons License