GENERAL INFO

Title: 000230374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.586304305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8391 0.8979 2.2964 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8802 -79.2629 -86.4673 -7.5215 -10.8822 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -653.586289005 Eh
Zero-point correction 0.248479 Eh
Thermal correction to Energy 0.264038 Eh
Thermal correction to Enthalpy 0.264982 Eh
Thermal correction to Gibbs Free Energy 0.204483 Eh
Sum of electronic and zero-point Energies -653.337810 Eh
Sum of electronic and thermal Energies -653.322251 Eh
Sum of electronic and thermal Enthalpies -653.321307 Eh
Sum of electronic and thermal Free Energies -653.381806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7444 1.0235 2.2766 2.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2852 -78.5482 -85.6571 -7.9542 -10.5782 -0.5996

Report data Creative Commons License
This HTML file Creative Commons License