GENERAL INFO

Title: 000109244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.493798849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 1.0218 0.9657 1.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0949 -72.4801 -75.5155 1.0966 -0.2591 0.4586

JOB |

Energies

Energy Value Units
SCF Done: -504.493784076 Eh
Zero-point correction 0.266604 Eh
Thermal correction to Energy 0.278009 Eh
Thermal correction to Enthalpy 0.278954 Eh
Thermal correction to Gibbs Free Energy 0.230376 Eh
Sum of electronic and zero-point Energies -504.227180 Eh
Sum of electronic and thermal Energies -504.215775 Eh
Sum of electronic and thermal Enthalpies -504.214831 Eh
Sum of electronic and thermal Free Energies -504.263408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2769 -1.0058 0.9746 1.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1222 -72.5251 -75.5329 1.0766 0.2411 -0.4528

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