GENERAL INFO

Title: 000097730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62491
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: -502.344112543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0665 -1.2552 -0.3477 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1654 -71.8165 -68.6493 3.0030 4.6945 -1.5927

JOB |

Energies

Energy Value Units
SCF Done: -502.344107359 Eh
Zero-point correction 0.232425 Eh
Thermal correction to Energy 0.245968 Eh
Thermal correction to Enthalpy 0.246913 Eh
Thermal correction to Gibbs Free Energy 0.190303 Eh
Sum of electronic and zero-point Energies -502.111683 Eh
Sum of electronic and thermal Energies -502.098139 Eh
Sum of electronic and thermal Enthalpies -502.097195 Eh
Sum of electronic and thermal Free Energies -502.153804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0611 -1.2857 0.2559 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7163 -72.0425 -68.4346 -3.4820 4.5221 1.3831

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