GENERAL INFO

Title: 000092018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.193059557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6131 -1.7295 -1.0863 3.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9507 -70.5366 -66.3275 8.4926 4.9485 -1.7950

JOB |

Energies

Energy Value Units
SCF Done: -465.193074275 Eh
Zero-point correction 0.229865 Eh
Thermal correction to Energy 0.243889 Eh
Thermal correction to Enthalpy 0.244833 Eh
Thermal correction to Gibbs Free Energy 0.188088 Eh
Sum of electronic and zero-point Energies -464.963210 Eh
Sum of electronic and thermal Energies -464.949186 Eh
Sum of electronic and thermal Enthalpies -464.948241 Eh
Sum of electronic and thermal Free Energies -465.004986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6587 1.7050 -1.0120 3.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9893 -69.9360 -66.0631 8.5478 -4.5927 1.3051

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