GENERAL INFO

Title: 000104372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83113
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: -499.890377339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4572 -1.6680 0.1842 3.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7659 -64.5034 -62.1960 4.1727 6.0035 -0.1807

JOB |

Energies

Energy Value Units
SCF Done: -499.890400074 Eh
Zero-point correction 0.189872 Eh
Thermal correction to Energy 0.200082 Eh
Thermal correction to Enthalpy 0.201026 Eh
Thermal correction to Gibbs Free Energy 0.153773 Eh
Sum of electronic and zero-point Energies -499.700528 Eh
Sum of electronic and thermal Energies -499.690318 Eh
Sum of electronic and thermal Enthalpies -499.689374 Eh
Sum of electronic and thermal Free Energies -499.736627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4642 1.6260 -0.3523 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6288 -64.4709 -62.2476 -4.9966 -5.5081 0.0699

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