GENERAL INFO

Title: 000278662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.447434144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4485 0.3601 -0.0696 1.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9704 -71.5819 -79.8416 7.8928 -3.5332 -4.2383

JOB |

Energies

Energy Value Units
SCF Done: -578.447405731 Eh
Zero-point correction 0.242926 Eh
Thermal correction to Energy 0.257106 Eh
Thermal correction to Enthalpy 0.258050 Eh
Thermal correction to Gibbs Free Energy 0.200544 Eh
Sum of electronic and zero-point Energies -578.204480 Eh
Sum of electronic and thermal Energies -578.190300 Eh
Sum of electronic and thermal Enthalpies -578.189355 Eh
Sum of electronic and thermal Free Energies -578.246862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 0.1603 -0.0140 1.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5165 -67.4717 -81.6347 -8.2946 -0.0337 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License