GENERAL INFO

Title: 000234689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.098666112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 -0.8064 1.6512 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4714 -89.8954 -86.9834 -0.5797 0.8801 0.3042

JOB |

Energies

Energy Value Units
SCF Done: -620.098665636 Eh
Zero-point correction 0.320205 Eh
Thermal correction to Energy 0.334737 Eh
Thermal correction to Enthalpy 0.335681 Eh
Thermal correction to Gibbs Free Energy 0.280807 Eh
Sum of electronic and zero-point Energies -619.778461 Eh
Sum of electronic and thermal Energies -619.763928 Eh
Sum of electronic and thermal Enthalpies -619.762984 Eh
Sum of electronic and thermal Free Energies -619.817859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 0.8078 1.6498 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5290 -89.9351 -86.9794 -0.5152 -0.8266 -0.3357

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