GENERAL INFO

Title: 000258687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.339771307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6782 -1.8553 3.9188 4.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6101 -68.4857 -69.3715 2.6455 5.2946 2.6851

JOB |

Energies

Energy Value Units
SCF Done: -502.339726890 Eh
Zero-point correction 0.229656 Eh
Thermal correction to Energy 0.243921 Eh
Thermal correction to Enthalpy 0.244866 Eh
Thermal correction to Gibbs Free Energy 0.187394 Eh
Sum of electronic and zero-point Energies -502.110071 Eh
Sum of electronic and thermal Energies -502.095805 Eh
Sum of electronic and thermal Enthalpies -502.094861 Eh
Sum of electronic and thermal Free Energies -502.152333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7770 2.7128 3.3609 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3152 -70.2749 -69.7854 1.2200 -6.6971 -1.8787

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