GENERAL INFO

Title: SM7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88081
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H8
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: -157.230614050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6659 0.0074 -0.0780 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8530 -25.3293 -27.5952 0.0132 -0.2019 0.1662

JOB |

Energies

Energy Value Units
SCF Done: -157.230614050 Eh
Zero-point correction 0.108463 Eh
Thermal correction to Energy 0.113711 Eh
Thermal correction to Enthalpy 0.114656 Eh
Thermal correction to Gibbs Free Energy 0.081222 Eh
Sum of electronic and zero-point Energies -157.122151 Eh
Sum of electronic and thermal Energies -157.116903 Eh
Sum of electronic and thermal Enthalpies -157.115958 Eh
Sum of electronic and thermal Free Energies -157.149392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6659 0.0074 -0.0780 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8530 -25.3293 -27.5952 0.0132 -0.2019 0.1662

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