GENERAL INFO

Title: 000293130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190794
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: -653.627764501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2456 3.9097 0.3939 5.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6121 -90.1390 -80.2914 3.6095 -1.0942 -1.3904

JOB |

Energies

Energy Value Units
SCF Done: -653.627569999 Eh
Zero-point correction 0.250376 Eh
Thermal correction to Energy 0.263015 Eh
Thermal correction to Enthalpy 0.263959 Eh
Thermal correction to Gibbs Free Energy 0.212624 Eh
Sum of electronic and zero-point Energies -653.377194 Eh
Sum of electronic and thermal Energies -653.364555 Eh
Sum of electronic and thermal Enthalpies -653.363611 Eh
Sum of electronic and thermal Free Energies -653.414946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2905 -3.8797 0.0281 5.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6565 -90.2605 -79.9930 -3.6451 0.1241 -0.0118

Report data Creative Commons License
This HTML file Creative Commons License