GENERAL INFO

Title: 000009096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.337413163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0171 -1.7306 -0.9467 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3386 -68.7735 -68.6514 -3.5012 0.1769 1.0255

JOB |

Energies

Energy Value Units
SCF Done: -502.337310357 Eh
Zero-point correction 0.238553 Eh
Thermal correction to Energy 0.248553 Eh
Thermal correction to Enthalpy 0.249497 Eh
Thermal correction to Gibbs Free Energy 0.204012 Eh
Sum of electronic and zero-point Energies -502.098758 Eh
Sum of electronic and thermal Energies -502.088757 Eh
Sum of electronic and thermal Enthalpies -502.087813 Eh
Sum of electronic and thermal Free Energies -502.133299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0331 -1.7891 0.8105 2.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2859 -68.7390 -68.8160 3.3940 0.4572 -0.9936

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