GENERAL INFO

Title: 000102910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83973
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: -499.923524116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 -0.8071 -0.5068 0.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7715 -71.4413 -65.3924 -6.0954 -3.2592 -3.7871

JOB |

Energies

Energy Value Units
SCF Done: -499.923522172 Eh
Zero-point correction 0.189558 Eh
Thermal correction to Energy 0.200788 Eh
Thermal correction to Enthalpy 0.201732 Eh
Thermal correction to Gibbs Free Energy 0.151504 Eh
Sum of electronic and zero-point Energies -499.733964 Eh
Sum of electronic and thermal Energies -499.722735 Eh
Sum of electronic and thermal Enthalpies -499.721790 Eh
Sum of electronic and thermal Free Energies -499.772018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.8341 0.4615 0.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3676 -72.1896 -64.9199 5.5045 -2.7608 3.4425

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