GENERAL INFO

Title: 000221393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132886
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: -502.348635737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4237 -0.5556 -1.6438 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8480 -67.7908 -72.0756 2.7422 4.0126 -2.8772

JOB |

Energies

Energy Value Units
SCF Done: -502.348755564 Eh
Zero-point correction 0.236677 Eh
Thermal correction to Energy 0.248162 Eh
Thermal correction to Enthalpy 0.249107 Eh
Thermal correction to Gibbs Free Energy 0.198094 Eh
Sum of electronic and zero-point Energies -502.112079 Eh
Sum of electronic and thermal Energies -502.100593 Eh
Sum of electronic and thermal Enthalpies -502.099649 Eh
Sum of electronic and thermal Free Energies -502.150662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4876 -1.1125 1.2601 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2122 -70.3204 -69.1495 -4.2148 2.7719 3.2718

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