GENERAL INFO

Title: 000081909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52641
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: -499.935780905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3950 -0.9618 0.4993 3.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0716 -51.0466 -69.0919 4.5812 4.9667 1.6165

JOB |

Energies

Energy Value Units
SCF Done: -499.935780517 Eh
Zero-point correction 0.190547 Eh
Thermal correction to Energy 0.201301 Eh
Thermal correction to Enthalpy 0.202246 Eh
Thermal correction to Gibbs Free Energy 0.153961 Eh
Sum of electronic and zero-point Energies -499.745234 Eh
Sum of electronic and thermal Energies -499.734479 Eh
Sum of electronic and thermal Enthalpies -499.733535 Eh
Sum of electronic and thermal Free Energies -499.781819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1149 1.5712 0.7272 3.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6619 -50.0451 -69.6810 0.0391 -4.6878 -0.9035

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