GENERAL INFO

Title: quan1
Browse item: https://iochem.udg.edu:443/browse/handle/100/7
Program: Gaussian 09 EM64L-G09RevD.01
Author: Gaggioli, Carlo Alberto
Formula: C 7 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -499.814153210 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8351 6.2231 0.9494 7.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0164 -63.2422 -57.9753 -11.8424 -2.4521 0.3637

JOB |

Energies

Energy Value Units
SCF Done: -499.814153210 Eh
Zero-point correction 0.186922 Eh
Thermal correction to Energy 0.197358 Eh
Thermal correction to Enthalpy 0.198302 Eh
Thermal correction to Gibbs Free Energy 0.149420 Eh
Sum of electronic and zero-point Energies -499.627231 Eh
Sum of electronic and thermal Energies -499.616795 Eh
Sum of electronic and thermal Enthalpies -499.615851 Eh
Sum of electronic and thermal Free Energies -499.664733 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8002 5.7875 0.8297 7.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1652 -62.7639 -58.0373 -10.6015 -1.9211 0.2331

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