GENERAL INFO

Title: 000012783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10549
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: -501.175038748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4232 -3.9642 2.1306 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6567 -69.0367 -65.4873 8.6440 -4.2161 2.5789

JOB |

Energies

Energy Value Units
SCF Done: -501.175103940 Eh
Zero-point correction 0.215362 Eh
Thermal correction to Energy 0.225238 Eh
Thermal correction to Enthalpy 0.226182 Eh
Thermal correction to Gibbs Free Energy 0.180376 Eh
Sum of electronic and zero-point Energies -500.959742 Eh
Sum of electronic and thermal Energies -500.949866 Eh
Sum of electronic and thermal Enthalpies -500.948922 Eh
Sum of electronic and thermal Free Energies -500.994728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3361 4.2402 1.6413 5.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5374 -70.0695 -64.9578 9.3829 3.2223 -2.2094

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