GENERAL INFO

Title: 000227620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.577565746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7092 -4.4437 -1.3826 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0638 -86.0116 -74.4525 -8.6871 3.9364 -3.0517

JOB |

Energies

Energy Value Units
SCF Done: -541.577563570 Eh
Zero-point correction 0.257868 Eh
Thermal correction to Energy 0.273257 Eh
Thermal correction to Enthalpy 0.274202 Eh
Thermal correction to Gibbs Free Energy 0.213371 Eh
Sum of electronic and zero-point Energies -541.319696 Eh
Sum of electronic and thermal Energies -541.304306 Eh
Sum of electronic and thermal Enthalpies -541.303362 Eh
Sum of electronic and thermal Free Energies -541.364193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6827 -5.6802 -0.5601 5.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3803 -90.9166 -73.8854 -0.4203 5.3343 1.5469

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