GENERAL INFO

Title: 000122552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90484
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: -501.160996340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6751 -1.1705 0.8443 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3388 -69.1243 -67.5445 -2.2832 3.3368 3.4050

JOB |

Energies

Energy Value Units
SCF Done: -501.160968131 Eh
Zero-point correction 0.214585 Eh
Thermal correction to Energy 0.224661 Eh
Thermal correction to Enthalpy 0.225605 Eh
Thermal correction to Gibbs Free Energy 0.179136 Eh
Sum of electronic and zero-point Energies -500.946383 Eh
Sum of electronic and thermal Energies -500.936307 Eh
Sum of electronic and thermal Enthalpies -500.935363 Eh
Sum of electronic and thermal Free Energies -500.981832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6679 1.0484 0.9962 1.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2443 -68.2736 -68.5429 -1.8350 -3.5277 -3.5295

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