GENERAL INFO

Title: 000138706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71877
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: -504.733455120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 2.3472 -0.2101 2.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6244 -72.5214 -72.6830 3.3821 9.3719 0.4297

JOB |

Energies

Energy Value Units
SCF Done: -504.733437023 Eh
Zero-point correction 0.274755 Eh
Thermal correction to Energy 0.288943 Eh
Thermal correction to Enthalpy 0.289887 Eh
Thermal correction to Gibbs Free Energy 0.235029 Eh
Sum of electronic and zero-point Energies -504.458682 Eh
Sum of electronic and thermal Energies -504.444494 Eh
Sum of electronic and thermal Enthalpies -504.443550 Eh
Sum of electronic and thermal Free Energies -504.498408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5453 2.3537 0.0654 2.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5150 -72.7783 -72.6874 2.1818 9.6897 0.3856

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