GENERAL INFO

Title: 000070626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.837870170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5885 -1.0442 -0.5521 1.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1482 -54.0438 -54.0751 8.7372 5.4698 -2.2930

JOB |

Energies

Energy Value Units
SCF Done: -423.837884303 Eh
Zero-point correction 0.178473 Eh
Thermal correction to Energy 0.187877 Eh
Thermal correction to Enthalpy 0.188821 Eh
Thermal correction to Gibbs Free Energy 0.144434 Eh
Sum of electronic and zero-point Energies -423.659412 Eh
Sum of electronic and thermal Energies -423.650007 Eh
Sum of electronic and thermal Enthalpies -423.649063 Eh
Sum of electronic and thermal Free Energies -423.693451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3346 1.3629 0.5284 1.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3702 -58.2485 -53.8484 -9.7992 -4.7708 -3.2055

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