GENERAL INFO

Title: /Solv_Opt/B97D3/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17924
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
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: -499.508153502 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5700 5.6551 0.8344 7.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8089 -62.3923 -57.7377 -10.4229 -2.0839 0.3122

JOB |

Energies

Energy Value Units
SCF Done: -499.508153502 Eh
Zero-point correction 0.183273 Eh
Thermal correction to Energy 0.193917 Eh
Thermal correction to Enthalpy 0.194861 Eh
Thermal correction to Gibbs Free Energy 0.145200 Eh
Sum of electronic and zero-point Energies -499.324881 Eh
Sum of electronic and thermal Energies -499.314237 Eh
Sum of electronic and thermal Enthalpies -499.313293 Eh
Sum of electronic and thermal Free Energies -499.362954 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8077 5.6253 0.7931 7.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7038 -62.2468 -57.7845 -10.2786 -1.7803 0.1880

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