GENERAL INFO

Title: product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C5H10O2
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -346.785857742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1168 -1.4318 -1.6135 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5472 -35.2422 -46.4154 6.2010 5.0797 -4.1192

JOB |

Energies

Energy Value Units
SCF Done: -346.785857742 Eh
Zero-point correction 0.143740 Eh
Thermal correction to Energy 0.152466 Eh
Thermal correction to Enthalpy 0.153410 Eh
Thermal correction to Gibbs Free Energy 0.109372 Eh
Sum of electronic and zero-point Energies -346.642118 Eh
Sum of electronic and thermal Energies -346.633392 Eh
Sum of electronic and thermal Enthalpies -346.632448 Eh
Sum of electronic and thermal Free Energies -346.676486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1168 -1.4318 -1.6135 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5472 -35.2422 -46.4154 6.2010 5.0797 -4.1192

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