GENERAL INFO

Title: 000228730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142146
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: -503.544393135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6344 1.5922 -0.7946 2.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9255 -68.2740 -69.6437 5.2148 -5.3998 4.2176

JOB |

Energies

Energy Value Units
SCF Done: -503.544365727 Eh
Zero-point correction 0.254692 Eh
Thermal correction to Energy 0.268911 Eh
Thermal correction to Enthalpy 0.269855 Eh
Thermal correction to Gibbs Free Energy 0.211483 Eh
Sum of electronic and zero-point Energies -503.289674 Eh
Sum of electronic and thermal Energies -503.275455 Eh
Sum of electronic and thermal Enthalpies -503.274511 Eh
Sum of electronic and thermal Free Energies -503.332883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5884 1.6231 0.8248 2.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9389 -68.4934 -69.8335 -5.6000 -5.5059 -4.3978

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