GENERAL INFO

Title: 000097883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.553686172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1679 0.4798 1.6537 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1821 -68.1932 -73.5062 -2.4579 -6.3124 -0.3959

JOB |

Energies

Energy Value Units
SCF Done: -503.553691961 Eh
Zero-point correction 0.254373 Eh
Thermal correction to Energy 0.268799 Eh
Thermal correction to Enthalpy 0.269744 Eh
Thermal correction to Gibbs Free Energy 0.211094 Eh
Sum of electronic and zero-point Energies -503.299319 Eh
Sum of electronic and thermal Energies -503.284893 Eh
Sum of electronic and thermal Enthalpies -503.283948 Eh
Sum of electronic and thermal Free Energies -503.342598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1466 0.4580 -1.6747 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0547 -68.2384 -73.7383 2.3180 -6.3382 0.4095

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