GENERAL INFO

Title: 000227851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.554284586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 -0.0174 1.6888 1.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1955 -67.6217 -75.0426 -0.0046 2.3359 0.0547

JOB |

Energies

Energy Value Units
SCF Done: -503.554278209 Eh
Zero-point correction 0.254646 Eh
Thermal correction to Energy 0.268287 Eh
Thermal correction to Enthalpy 0.269231 Eh
Thermal correction to Gibbs Free Energy 0.213673 Eh
Sum of electronic and zero-point Energies -503.299632 Eh
Sum of electronic and thermal Energies -503.285992 Eh
Sum of electronic and thermal Enthalpies -503.285047 Eh
Sum of electronic and thermal Free Energies -503.340605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 0.0105 -1.6972 1.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1985 -67.6214 -75.1626 0.0269 -2.2403 0.0294

Report data Creative Commons License
This HTML file Creative Commons License