GENERAL INFO

Title: 000007958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5683
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: -428.397330560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.2524 -2.3449 2.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4143 -63.7625 -67.3695 0.0002 0.0005 -0.9900

JOB |

Energies

Energy Value Units
SCF Done: -428.397336796 Eh
Zero-point correction 0.249158 Eh
Thermal correction to Energy 0.261535 Eh
Thermal correction to Enthalpy 0.262479 Eh
Thermal correction to Gibbs Free Energy 0.210801 Eh
Sum of electronic and zero-point Energies -428.148179 Eh
Sum of electronic and thermal Energies -428.135802 Eh
Sum of electronic and thermal Enthalpies -428.134858 Eh
Sum of electronic and thermal Free Energies -428.186536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.9639 -1.7916 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4126 -64.4321 -66.7774 0.0004 0.0006 -1.9804

Report data Creative Commons License
This HTML file Creative Commons License