GENERAL INFO

Title: 000091326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59162
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: -620.115796241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5073 1.4055 -1.3747 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0963 -89.3022 -90.3244 -0.2620 0.2081 3.7594

JOB |

Energies

Energy Value Units
SCF Done: -620.115768746 Eh
Zero-point correction 0.319765 Eh
Thermal correction to Energy 0.335749 Eh
Thermal correction to Enthalpy 0.336693 Eh
Thermal correction to Gibbs Free Energy 0.274088 Eh
Sum of electronic and zero-point Energies -619.796003 Eh
Sum of electronic and thermal Energies -619.780019 Eh
Sum of electronic and thermal Enthalpies -619.779075 Eh
Sum of electronic and thermal Free Energies -619.841681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4968 1.2636 -1.5094 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1577 -88.5453 -91.0526 -0.2737 0.2399 3.5691

Report data Creative Commons License
This HTML file Creative Commons License