GENERAL INFO

Title: 000136901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.154292147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1616 -0.0026 -2.9049 4.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6646 -79.3320 -65.4442 -0.0131 3.7388 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -501.154292616 Eh
Zero-point correction 0.210292 Eh
Thermal correction to Energy 0.222114 Eh
Thermal correction to Enthalpy 0.223058 Eh
Thermal correction to Gibbs Free Energy 0.173313 Eh
Sum of electronic and zero-point Energies -500.944001 Eh
Sum of electronic and thermal Energies -500.932179 Eh
Sum of electronic and thermal Enthalpies -500.931235 Eh
Sum of electronic and thermal Free Energies -500.980979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2300 0.0009 -2.8288 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1068 -79.3316 -64.8039 -0.0147 -3.5807 0.0138

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