GENERAL INFO

Title: 000090135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57554
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: -499.952865177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9433 0.5661 -0.0194 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3945 -66.1440 -69.6854 4.3020 0.0699 -0.1018

JOB |

Energies

Energy Value Units
SCF Done: -499.952854886 Eh
Zero-point correction 0.188366 Eh
Thermal correction to Energy 0.199736 Eh
Thermal correction to Enthalpy 0.200680 Eh
Thermal correction to Gibbs Free Energy 0.150548 Eh
Sum of electronic and zero-point Energies -499.764489 Eh
Sum of electronic and thermal Energies -499.753119 Eh
Sum of electronic and thermal Enthalpies -499.752175 Eh
Sum of electronic and thermal Free Energies -499.802307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9327 0.6019 0.0040 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5447 -66.3168 -69.6893 4.2174 0.0593 -0.0215

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