GENERAL INFO

Title: 000061411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44840
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: -499.903781616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0638 -1.2793 0.5348 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4069 -69.0665 -65.4400 0.2860 -3.0053 0.4268

JOB |

Energies

Energy Value Units
SCF Done: -499.903770481 Eh
Zero-point correction 0.185637 Eh
Thermal correction to Energy 0.198328 Eh
Thermal correction to Enthalpy 0.199272 Eh
Thermal correction to Gibbs Free Energy 0.145193 Eh
Sum of electronic and zero-point Energies -499.718134 Eh
Sum of electronic and thermal Energies -499.705443 Eh
Sum of electronic and thermal Enthalpies -499.704499 Eh
Sum of electronic and thermal Free Energies -499.758578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0843 -1.3557 -0.0361 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2894 -68.8926 -65.8671 -2.0035 -1.9514 1.0011

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