GENERAL INFO

Title: 000112727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87928
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: -620.091274592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3092 2.2512 -0.4147 2.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6424 -89.1009 -85.6365 1.1363 1.2463 3.4032

JOB |

Energies

Energy Value Units
SCF Done: -620.091190032 Eh
Zero-point correction 0.313888 Eh
Thermal correction to Energy 0.331574 Eh
Thermal correction to Enthalpy 0.332518 Eh
Thermal correction to Gibbs Free Energy 0.266005 Eh
Sum of electronic and zero-point Energies -619.777302 Eh
Sum of electronic and thermal Energies -619.759616 Eh
Sum of electronic and thermal Enthalpies -619.758672 Eh
Sum of electronic and thermal Free Energies -619.825185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 2.1519 0.6299 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7326 -88.0307 -86.4833 -1.5689 0.7052 -3.8325

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