GENERAL INFO

Title: 000256059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.115328141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0686 -0.2024 1.7499 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9820 -65.7060 -73.2238 0.3028 0.9046 -4.5397

JOB |

Energies

Energy Value Units
SCF Done: -501.115368290 Eh
Zero-point correction 0.208541 Eh
Thermal correction to Energy 0.221576 Eh
Thermal correction to Enthalpy 0.222520 Eh
Thermal correction to Gibbs Free Energy 0.166995 Eh
Sum of electronic and zero-point Energies -500.906828 Eh
Sum of electronic and thermal Energies -500.893792 Eh
Sum of electronic and thermal Enthalpies -500.892848 Eh
Sum of electronic and thermal Free Energies -500.948373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 -0.1847 -1.7507 1.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9783 -65.7741 -73.2736 0.2406 0.4205 4.5830

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