GENERAL INFO

Title: 000142279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76511
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: -426.000181131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1127 -2.8005 0.3689 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8779 -65.4575 -59.8133 -6.9069 1.1187 0.8653

JOB |

Energies

Energy Value Units
SCF Done: -426.000180728 Eh
Zero-point correction 0.209039 Eh
Thermal correction to Energy 0.218343 Eh
Thermal correction to Enthalpy 0.219288 Eh
Thermal correction to Gibbs Free Energy 0.175600 Eh
Sum of electronic and zero-point Energies -425.791142 Eh
Sum of electronic and thermal Energies -425.781837 Eh
Sum of electronic and thermal Enthalpies -425.780893 Eh
Sum of electronic and thermal Free Energies -425.824581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -2.8434 0.5417 3.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6666 -65.7378 -59.9846 -6.9667 1.5630 1.3509

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