GENERAL INFO

Title: 000106742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86384
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: -427.178365646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0004 -0.8654 -1.2067 1.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3755 -61.6238 -64.8608 1.9990 3.4826 -0.1896

JOB |

Energies

Energy Value Units
SCF Done: -427.178354898 Eh
Zero-point correction 0.229821 Eh
Thermal correction to Energy 0.241165 Eh
Thermal correction to Enthalpy 0.242109 Eh
Thermal correction to Gibbs Free Energy 0.193454 Eh
Sum of electronic and zero-point Energies -426.948534 Eh
Sum of electronic and thermal Energies -426.937190 Eh
Sum of electronic and thermal Enthalpies -426.936246 Eh
Sum of electronic and thermal Free Energies -426.984901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9960 -0.8682 1.2085 1.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5037 -61.5661 -64.8798 -2.0187 3.3702 0.1076

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