GENERAL INFO

Title: 000078137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53349
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: -503.522593980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.1200 -0.0004 1.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5653 -61.0750 -74.3847 0.0152 1.2514 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -503.522586538 Eh
Zero-point correction 0.256299 Eh
Thermal correction to Energy 0.268952 Eh
Thermal correction to Enthalpy 0.269896 Eh
Thermal correction to Gibbs Free Energy 0.219166 Eh
Sum of electronic and zero-point Energies -503.266288 Eh
Sum of electronic and thermal Energies -503.253635 Eh
Sum of electronic and thermal Enthalpies -503.252691 Eh
Sum of electronic and thermal Free Energies -503.303420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.1200 -0.0002 1.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5122 -61.0534 -74.4381 -0.0064 1.1196 0.0003

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