GENERAL INFO

Title: /Reactants/CHO CHO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1260
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -309.736011608 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0412 0.0590 -1.5041 1.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9366 -41.1774 -44.4565 -0.0161 -3.0594 0.0691

JOB |

Energies

Energy Value Units
SCF Done: -309.736011608 Eh
Zero-point correction 0.148246 Eh
Thermal correction to Energy 0.154357 Eh
Thermal correction to Enthalpy 0.155301 Eh
Thermal correction to Gibbs Free Energy 0.118578 Eh
Sum of electronic and zero-point Energies -309.587766 Eh
Sum of electronic and thermal Energies -309.581655 Eh
Sum of electronic and thermal Enthalpies -309.580711 Eh
Sum of electronic and thermal Free Energies -309.617433 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 0.0607 -1.5087 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9022 -41.1543 -44.4296 -0.0149 -3.0621 0.0665

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