GENERAL INFO

Title: 000061896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44661
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: -428.358289311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -1.3435 0.9162 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8110 -67.7848 -62.7430 2.3741 -4.5127 0.5935

JOB |

Energies

Energy Value Units
SCF Done: -428.358289593 Eh
Zero-point correction 0.249742 Eh
Thermal correction to Energy 0.263276 Eh
Thermal correction to Enthalpy 0.264220 Eh
Thermal correction to Gibbs Free Energy 0.208015 Eh
Sum of electronic and zero-point Energies -428.108548 Eh
Sum of electronic and thermal Energies -428.095014 Eh
Sum of electronic and thermal Enthalpies -428.094070 Eh
Sum of electronic and thermal Free Energies -428.150275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6715 -1.2877 0.9956 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7408 -67.5923 -62.8652 2.2512 -4.6834 0.8585

Report data Creative Commons License
This HTML file Creative Commons License