GENERAL INFO

Title: 000098170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62089
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: -502.354654415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3718 4.6018 0.5613 5.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4623 -72.3449 -65.8617 -12.4677 -2.0148 -0.2585

JOB |

Energies

Energy Value Units
SCF Done: -502.354666120 Eh
Zero-point correction 0.234639 Eh
Thermal correction to Energy 0.246942 Eh
Thermal correction to Enthalpy 0.247886 Eh
Thermal correction to Gibbs Free Energy 0.195144 Eh
Sum of electronic and zero-point Energies -502.120027 Eh
Sum of electronic and thermal Energies -502.107724 Eh
Sum of electronic and thermal Enthalpies -502.106780 Eh
Sum of electronic and thermal Free Energies -502.159522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2253 -4.6653 0.6331 5.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1549 -73.4044 -65.8695 -13.1046 2.2731 0.4631

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