GENERAL INFO

Title: 000069694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49742
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: -499.957556225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0470 -3.1249 -1.0285 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1407 -64.0423 -64.0801 -8.9204 -2.6595 -0.7579

JOB |

Energies

Energy Value Units
SCF Done: -499.957569094 Eh
Zero-point correction 0.192292 Eh
Thermal correction to Energy 0.201930 Eh
Thermal correction to Enthalpy 0.202874 Eh
Thermal correction to Gibbs Free Energy 0.157464 Eh
Sum of electronic and zero-point Energies -499.765277 Eh
Sum of electronic and thermal Energies -499.755639 Eh
Sum of electronic and thermal Enthalpies -499.754695 Eh
Sum of electronic and thermal Free Energies -499.800105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0027 3.1893 1.0043 5.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3238 -64.4303 -64.0663 9.3437 2.6330 -0.8088

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