GENERAL INFO

Title: 000107383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.206622207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3033 -0.9698 -2.5444 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3275 -61.3680 -65.2404 1.8413 6.6936 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -427.206647403 Eh
Zero-point correction 0.230479 Eh
Thermal correction to Energy 0.241506 Eh
Thermal correction to Enthalpy 0.242450 Eh
Thermal correction to Gibbs Free Energy 0.193632 Eh
Sum of electronic and zero-point Energies -426.976169 Eh
Sum of electronic and thermal Energies -426.965142 Eh
Sum of electronic and thermal Enthalpies -426.964198 Eh
Sum of electronic and thermal Free Energies -427.013015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 -0.8449 -2.6219 3.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0043 -61.4153 -65.6345 1.5339 6.7945 0.0156

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