GENERAL INFO

Title: 000010377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.457283079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7895 1.4978 -0.0602 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3057 -74.5859 -81.9064 2.6059 -3.0653 -2.2897

JOB |

Energies

Energy Value Units
SCF Done: -578.457284513 Eh
Zero-point correction 0.244486 Eh
Thermal correction to Energy 0.257796 Eh
Thermal correction to Enthalpy 0.258740 Eh
Thermal correction to Gibbs Free Energy 0.204061 Eh
Sum of electronic and zero-point Energies -578.212799 Eh
Sum of electronic and thermal Energies -578.199489 Eh
Sum of electronic and thermal Enthalpies -578.198545 Eh
Sum of electronic and thermal Free Energies -578.253224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7800 1.5037 0.0306 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5655 -74.5097 -82.0092 -2.4117 -2.9835 2.1902

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