GENERAL INFO

Title: CC
Browse item: https://iochem.udg.edu:443/browse/handle/100/13
Program: Gaussian 09 EM64L-G09RevD.01
Author: Otten, Edwin
Formula: C 7 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -499.599892121 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3249 5.5632 0.7667 7.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0923 -62.6092 -58.0792 -9.8391 -1.8257 0.2902

JOB |

Energies

Energy Value Units
SCF Done: -499.599892121 Eh
Zero-point correction 0.188842 Eh
Thermal correction to Energy 0.198375 Eh
Thermal correction to Enthalpy 0.199319 Eh
Thermal correction to Gibbs Free Energy 0.152825 Eh
Sum of electronic and zero-point Energies -499.411050 Eh
Sum of electronic and thermal Energies -499.401517 Eh
Sum of electronic and thermal Enthalpies -499.400573 Eh
Sum of electronic and thermal Free Energies -499.447067 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6932 5.8670 0.8246 7.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3505 -62.6827 -57.9522 -10.6574 -1.9222 0.2569

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