GENERAL INFO

Title: 000274470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169854
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: -503.526050018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 0.5126 -1.6713 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8772 -69.2537 -69.1925 -0.0695 -1.2296 -1.4473

JOB |

Energies

Energy Value Units
SCF Done: -503.526066239 Eh
Zero-point correction 0.256546 Eh
Thermal correction to Energy 0.269232 Eh
Thermal correction to Enthalpy 0.270177 Eh
Thermal correction to Gibbs Free Energy 0.218375 Eh
Sum of electronic and zero-point Energies -503.269521 Eh
Sum of electronic and thermal Energies -503.256834 Eh
Sum of electronic and thermal Enthalpies -503.255890 Eh
Sum of electronic and thermal Free Energies -503.307691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9648 -0.4991 -1.6709 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8168 -69.2319 -69.1791 0.0810 1.1182 1.4881

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