GENERAL INFO

Title: 000006629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.874523855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1367 1.5118 0.3402 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5796 -61.8832 -67.6173 0.3631 3.0527 -0.1788

JOB |

Energies

Energy Value Units
SCF Done: -499.874532669 Eh
Zero-point correction 0.187141 Eh
Thermal correction to Energy 0.198610 Eh
Thermal correction to Enthalpy 0.199554 Eh
Thermal correction to Gibbs Free Energy 0.149958 Eh
Sum of electronic and zero-point Energies -499.687392 Eh
Sum of electronic and thermal Energies -499.675923 Eh
Sum of electronic and thermal Enthalpies -499.674979 Eh
Sum of electronic and thermal Free Energies -499.724574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 -1.5213 -0.5072 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8728 -61.9560 -67.6334 -0.0961 -2.8450 0.6703

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