GENERAL INFO

Title: 000109419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 1
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: -428.394691580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3712 1.3345 -0.8698 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6744 -64.6250 -63.9765 -4.5914 4.3052 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -428.394708158 Eh
Zero-point correction 0.253049 Eh
Thermal correction to Energy 0.264632 Eh
Thermal correction to Enthalpy 0.265576 Eh
Thermal correction to Gibbs Free Energy 0.216611 Eh
Sum of electronic and zero-point Energies -428.141660 Eh
Sum of electronic and thermal Energies -428.130076 Eh
Sum of electronic and thermal Enthalpies -428.129132 Eh
Sum of electronic and thermal Free Energies -428.178097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 -1.3315 0.8729 1.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6706 -64.6765 -63.9700 4.5360 -4.3084 -0.1406

Report data Creative Commons License
This HTML file Creative Commons License