GENERAL INFO

Title: 000228096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142624
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: -578.441881658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 -0.9716 1.1748 1.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3183 -75.0634 -79.5882 -5.7508 -5.3375 -3.5080

JOB |

Energies

Energy Value Units
SCF Done: -578.441868168 Eh
Zero-point correction 0.244587 Eh
Thermal correction to Energy 0.258712 Eh
Thermal correction to Enthalpy 0.259657 Eh
Thermal correction to Gibbs Free Energy 0.202730 Eh
Sum of electronic and zero-point Energies -578.197282 Eh
Sum of electronic and thermal Energies -578.183156 Eh
Sum of electronic and thermal Enthalpies -578.182212 Eh
Sum of electronic and thermal Free Energies -578.239138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6021 -0.9471 -1.2236 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2386 -75.0378 -79.1778 6.2815 -6.3243 2.8532

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