GENERAL INFO

Title: 000112252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -622.467302953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 -1.2249 -1.3628 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9528 -86.3765 -90.0478 -0.8158 -2.2017 2.0729

JOB |

Energies

Energy Value Units
SCF Done: -622.467274581 Eh
Zero-point correction 0.359874 Eh
Thermal correction to Energy 0.379091 Eh
Thermal correction to Enthalpy 0.380035 Eh
Thermal correction to Gibbs Free Energy 0.309788 Eh
Sum of electronic and zero-point Energies -622.107401 Eh
Sum of electronic and thermal Energies -622.088184 Eh
Sum of electronic and thermal Enthalpies -622.087240 Eh
Sum of electronic and thermal Free Energies -622.157487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5939 1.1462 -1.3669 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8278 -86.4519 -89.9760 -0.6151 2.4800 -1.8985

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