GENERAL INFO

Title: 000261105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169404
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: -578.461026260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2320 0.1095 1.6163 5.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1288 -75.9728 -76.0777 0.0812 -4.2060 1.2938

JOB |

Energies

Energy Value Units
SCF Done: -578.461057789 Eh
Zero-point correction 0.248756 Eh
Thermal correction to Energy 0.260096 Eh
Thermal correction to Enthalpy 0.261040 Eh
Thermal correction to Gibbs Free Energy 0.212885 Eh
Sum of electronic and zero-point Energies -578.212302 Eh
Sum of electronic and thermal Energies -578.200962 Eh
Sum of electronic and thermal Enthalpies -578.200018 Eh
Sum of electronic and thermal Free Energies -578.248173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2748 -0.1343 1.4690 5.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7509 -75.9620 -75.8245 0.1707 3.6349 -1.3187

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