GENERAL INFO

Title: 000271468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172029
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: -653.628352181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5284 -3.2604 -0.4113 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4011 -90.3762 -78.2909 -1.8413 -0.6509 -2.9770

JOB |

Energies

Energy Value Units
SCF Done: -653.628292609 Eh
Zero-point correction 0.253682 Eh
Thermal correction to Energy 0.266447 Eh
Thermal correction to Enthalpy 0.267391 Eh
Thermal correction to Gibbs Free Energy 0.214073 Eh
Sum of electronic and zero-point Energies -653.374611 Eh
Sum of electronic and thermal Energies -653.361846 Eh
Sum of electronic and thermal Enthalpies -653.360902 Eh
Sum of electronic and thermal Free Energies -653.414219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 -3.2784 0.7085 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2261 -90.1335 -78.9117 1.6896 -0.7775 4.0535

Report data Creative Commons License
This HTML file Creative Commons License