GENERAL INFO

Title: 000159510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.704205746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2584 -1.2044 -2.8114 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0645 -67.5840 -71.3853 2.8770 8.6100 -0.1567

JOB |

Energies

Energy Value Units
SCF Done: -504.704229103 Eh
Zero-point correction 0.276329 Eh
Thermal correction to Energy 0.291126 Eh
Thermal correction to Enthalpy 0.292070 Eh
Thermal correction to Gibbs Free Energy 0.234749 Eh
Sum of electronic and zero-point Energies -504.427900 Eh
Sum of electronic and thermal Energies -504.413103 Eh
Sum of electronic and thermal Enthalpies -504.412159 Eh
Sum of electronic and thermal Free Energies -504.469480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1623 -0.9148 -2.9578 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4300 -67.6094 -72.0458 1.9627 8.9696 0.1457

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