GENERAL INFO

Title: 000147152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78231
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: -578.429494401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -0.2923 -1.8069 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6116 -73.3598 -82.9932 -2.1965 1.0314 3.4544

JOB |

Energies

Energy Value Units
SCF Done: -578.429494007 Eh
Zero-point correction 0.245524 Eh
Thermal correction to Energy 0.259361 Eh
Thermal correction to Enthalpy 0.260305 Eh
Thermal correction to Gibbs Free Energy 0.202150 Eh
Sum of electronic and zero-point Energies -578.183970 Eh
Sum of electronic and thermal Energies -578.170133 Eh
Sum of electronic and thermal Enthalpies -578.169189 Eh
Sum of electronic and thermal Free Energies -578.227344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -0.2691 1.8114 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6838 -73.5522 -82.8805 2.2581 0.5016 -3.5699

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