GENERAL INFO

Title: 5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443354
Program: Gaussian 09 AM64L-G09RevD.01
Author: DeSnoo, William
Formula: C10H12O2
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -538.498778974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9937 0.9487 2.0203 5.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8062 -68.6263 -69.6037 -0.0942 -6.7209 -1.0057

JOB |

Energies

Energy Value Units
SCF Done: -538.498778974 Eh
Zero-point correction 0.200817 Eh
Thermal correction to Energy 0.210985 Eh
Thermal correction to Enthalpy 0.211930 Eh
Thermal correction to Gibbs Free Energy 0.165347 Eh
Sum of electronic and zero-point Energies -538.297962 Eh
Sum of electronic and thermal Energies -538.287794 Eh
Sum of electronic and thermal Enthalpies -538.286849 Eh
Sum of electronic and thermal Free Energies -538.333432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9937 0.9487 2.0203 5.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8062 -68.6263 -69.6037 -0.0942 -6.7209 -1.0057

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