GENERAL INFO

Title: /Dimer/Al_Me_Cl/Reactants/CHO CHO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1232
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 6 H 10 O 1
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

JOB |

Energies

Energy Value Units
SCF Done: -309.725460839 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 -1.4331 1.5410 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4638 -43.4587 -25.2100 7.1315 -12.0052 -5.9946

JOB |

Energies

Energy Value Units
SCF Done: -309.725460839 Eh
Zero-point correction 0.147807 Eh
Thermal correction to Energy 0.154259 Eh
Thermal correction to Enthalpy 0.155203 Eh
Thermal correction to Gibbs Free Energy 0.116169 Eh
Sum of electronic and zero-point Energies -309.577653 Eh
Sum of electronic and thermal Energies -309.571202 Eh
Sum of electronic and thermal Enthalpies -309.570258 Eh
Sum of electronic and thermal Free Energies -309.609292 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5591 -1.3940 1.3705 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6950 -43.6819 -27.1729 6.9718 -10.0361 -5.9303

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