GENERAL INFO

Title: 000090811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.615261373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3022 -1.7955 0.8067 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0258 -68.5257 -68.7890 3.3233 -2.2063 3.3579

JOB |

Energies

Energy Value Units
SCF Done: -467.615263043 Eh
Zero-point correction 0.276546 Eh
Thermal correction to Energy 0.291333 Eh
Thermal correction to Enthalpy 0.292277 Eh
Thermal correction to Gibbs Free Energy 0.234292 Eh
Sum of electronic and zero-point Energies -467.338717 Eh
Sum of electronic and thermal Energies -467.323931 Eh
Sum of electronic and thermal Enthalpies -467.322986 Eh
Sum of electronic and thermal Free Energies -467.380971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -1.8497 -0.6800 1.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0180 -69.1315 -68.3007 -3.6763 -1.9843 -3.3462

Report data Creative Commons License
This HTML file Creative Commons License