GENERAL INFO

Title: 000038027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25167
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: -620.085662121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0310 -0.5047 0.9382 2.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7461 -83.0520 -86.0371 4.6930 -6.7775 0.3587

JOB |

Energies

Energy Value Units
SCF Done: -620.085613404 Eh
Zero-point correction 0.314919 Eh
Thermal correction to Energy 0.332273 Eh
Thermal correction to Enthalpy 0.333218 Eh
Thermal correction to Gibbs Free Energy 0.264690 Eh
Sum of electronic and zero-point Energies -619.770695 Eh
Sum of electronic and thermal Energies -619.753340 Eh
Sum of electronic and thermal Enthalpies -619.752396 Eh
Sum of electronic and thermal Free Energies -619.820923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0462 0.4189 0.9477 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0224 -82.7447 -86.0886 4.0495 6.8461 -0.1416

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