GENERAL INFO

Title: 000077196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.373007880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -1.5347 -0.6238 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0838 -64.9659 -62.5277 -5.0458 -3.7634 0.5568

JOB |

Energies

Energy Value Units
SCF Done: -428.373009723 Eh
Zero-point correction 0.255529 Eh
Thermal correction to Energy 0.266324 Eh
Thermal correction to Enthalpy 0.267268 Eh
Thermal correction to Gibbs Free Energy 0.219773 Eh
Sum of electronic and zero-point Energies -428.117481 Eh
Sum of electronic and thermal Energies -428.106686 Eh
Sum of electronic and thermal Enthalpies -428.105742 Eh
Sum of electronic and thermal Free Energies -428.153236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 1.5412 -0.6054 1.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9614 -65.0219 -62.6359 -5.0258 3.6719 -0.4864

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