GENERAL INFO

Title: 000289612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.705706848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2827 4.2651 -1.0298 5.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5881 -87.9820 -84.4483 -12.8030 2.7051 1.5703

JOB |

Energies

Energy Value Units
SCF Done: -617.705732686 Eh
Zero-point correction 0.273960 Eh
Thermal correction to Energy 0.287873 Eh
Thermal correction to Enthalpy 0.288817 Eh
Thermal correction to Gibbs Free Energy 0.234809 Eh
Sum of electronic and zero-point Energies -617.431772 Eh
Sum of electronic and thermal Energies -617.417860 Eh
Sum of electronic and thermal Enthalpies -617.416916 Eh
Sum of electronic and thermal Free Energies -617.470923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1163 4.4186 -0.8893 5.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0068 -89.4972 -84.2623 -13.4964 2.2371 1.2918

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