GENERAL INFO

Title: 000239621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153813
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: -578.450650047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 -0.2732 -0.0073 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9202 -77.2002 -78.9918 -3.9385 0.7512 0.0639

JOB |

Energies

Energy Value Units
SCF Done: -578.450644013 Eh
Zero-point correction 0.244433 Eh
Thermal correction to Energy 0.258752 Eh
Thermal correction to Enthalpy 0.259696 Eh
Thermal correction to Gibbs Free Energy 0.202302 Eh
Sum of electronic and zero-point Energies -578.206211 Eh
Sum of electronic and thermal Energies -578.191892 Eh
Sum of electronic and thermal Enthalpies -578.190948 Eh
Sum of electronic and thermal Free Energies -578.248342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6894 0.4052 -0.0179 0.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5191 -75.6289 -78.9214 4.9492 -0.9794 -0.2298

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