GENERAL INFO

Title: 000086069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53817
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: -499.950104525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2617 -2.2160 -0.9026 5.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9194 -64.1211 -63.5875 6.0013 0.8465 -0.7239

JOB |

Energies

Energy Value Units
SCF Done: -499.950100351 Eh
Zero-point correction 0.192483 Eh
Thermal correction to Energy 0.201875 Eh
Thermal correction to Enthalpy 0.202819 Eh
Thermal correction to Gibbs Free Energy 0.158116 Eh
Sum of electronic and zero-point Energies -499.757617 Eh
Sum of electronic and thermal Energies -499.748225 Eh
Sum of electronic and thermal Enthalpies -499.747281 Eh
Sum of electronic and thermal Free Energies -499.791984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2382 2.2764 0.8884 5.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5467 -64.2581 -63.5491 -6.3193 -0.7557 -0.6539

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