GENERAL INFO

Title: SM8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88080
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H8O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -232.435064997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 1.9156 -0.6169 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8436 -31.0869 -32.7099 -0.2998 -0.7152 0.5541

JOB |

Energies

Energy Value Units
SCF Done: -232.435064997 Eh
Zero-point correction 0.113512 Eh
Thermal correction to Energy 0.119675 Eh
Thermal correction to Enthalpy 0.120619 Eh
Thermal correction to Gibbs Free Energy 0.084323 Eh
Sum of electronic and zero-point Energies -232.321553 Eh
Sum of electronic and thermal Energies -232.315390 Eh
Sum of electronic and thermal Enthalpies -232.314446 Eh
Sum of electronic and thermal Free Energies -232.350742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 1.9156 -0.6169 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8436 -31.0869 -32.7099 -0.2998 -0.7152 0.5541

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