GENERAL INFO

Title: 000010108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7854
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: -425.992698492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 -3.2183 -0.9765 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4934 -72.0571 -61.1663 1.9150 0.4982 -2.8019

JOB |

Energies

Energy Value Units
SCF Done: -425.992721236 Eh
Zero-point correction 0.205720 Eh
Thermal correction to Energy 0.216672 Eh
Thermal correction to Enthalpy 0.217616 Eh
Thermal correction to Gibbs Free Energy 0.169888 Eh
Sum of electronic and zero-point Energies -425.787001 Eh
Sum of electronic and thermal Energies -425.776049 Eh
Sum of electronic and thermal Enthalpies -425.775105 Eh
Sum of electronic and thermal Free Energies -425.822833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1848 -3.2331 -0.9084 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2900 -72.6398 -61.0320 0.9351 0.3471 -2.5986

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