GENERAL INFO

Title: 000169253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -426.005584477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7732 -3.3369 -0.0065 4.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2725 -66.0784 -61.1096 -3.4168 -0.0155 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -426.005585691 Eh
Zero-point correction 0.206454 Eh
Thermal correction to Energy 0.217673 Eh
Thermal correction to Enthalpy 0.218617 Eh
Thermal correction to Gibbs Free Energy 0.169925 Eh
Sum of electronic and zero-point Energies -425.799132 Eh
Sum of electronic and thermal Energies -425.787912 Eh
Sum of electronic and thermal Enthalpies -425.786968 Eh
Sum of electronic and thermal Free Energies -425.835661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7685 3.3408 0.0012 4.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0067 -66.2658 -61.1096 3.3235 0.0007 -0.0023

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