GENERAL INFO

Title: 000110636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.122116824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6425 -1.2244 1.6033 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9707 -88.6764 -89.8847 -0.4459 4.6273 4.6400

JOB |

Energies

Energy Value Units
SCF Done: -620.122164327 Eh
Zero-point correction 0.317685 Eh
Thermal correction to Energy 0.334269 Eh
Thermal correction to Enthalpy 0.335213 Eh
Thermal correction to Gibbs Free Energy 0.271513 Eh
Sum of electronic and zero-point Energies -619.804479 Eh
Sum of electronic and thermal Energies -619.787896 Eh
Sum of electronic and thermal Enthalpies -619.786952 Eh
Sum of electronic and thermal Free Energies -619.850651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5578 1.2629 -1.6051 2.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7486 -88.7631 -90.1399 0.2196 -4.3605 4.8254

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