GENERAL INFO

Title: 000111255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88579
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: -620.071699295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2522 -2.0630 0.6599 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5099 -86.0078 -87.4372 -7.9338 5.5267 0.2356

JOB |

Energies

Energy Value Units
SCF Done: -620.071596162 Eh
Zero-point correction 0.319130 Eh
Thermal correction to Energy 0.334326 Eh
Thermal correction to Enthalpy 0.335270 Eh
Thermal correction to Gibbs Free Energy 0.277713 Eh
Sum of electronic and zero-point Energies -619.752466 Eh
Sum of electronic and thermal Energies -619.737271 Eh
Sum of electronic and thermal Enthalpies -619.736326 Eh
Sum of electronic and thermal Free Energies -619.793883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3081 -2.0660 0.4055 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9948 -85.6057 -87.0815 -7.9743 4.4879 0.0096

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