GENERAL INFO

Title: 000092866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59690
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: -622.475872586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0086 2.6594 0.2795 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3564 -89.9685 -88.8348 -16.9383 1.1523 -2.2417

JOB |

Energies

Energy Value Units
SCF Done: -622.475887469 Eh
Zero-point correction 0.361326 Eh
Thermal correction to Energy 0.379363 Eh
Thermal correction to Enthalpy 0.380307 Eh
Thermal correction to Gibbs Free Energy 0.313456 Eh
Sum of electronic and zero-point Energies -622.114562 Eh
Sum of electronic and thermal Energies -622.096525 Eh
Sum of electronic and thermal Enthalpies -622.095580 Eh
Sum of electronic and thermal Free Energies -622.162431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0340 -2.6206 0.4230 3.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7542 -90.5430 -87.6868 15.7606 -5.3980 -1.8371

Report data Creative Commons License
This HTML file Creative Commons License