GENERAL INFO

Title: prod1-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H8N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -249.719217555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 0.1136 3.3723 3.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7881 -31.1428 -7.8356 0.1569 -1.6055 -0.2999

JOB |

Energies

Energy Value Units
SCF Done: -249.719217555 Eh
Zero-point correction 0.120278 Eh
Thermal correction to Energy 0.127715 Eh
Thermal correction to Enthalpy 0.128659 Eh
Thermal correction to Gibbs Free Energy 0.088437 Eh
Sum of electronic and zero-point Energies -249.598940 Eh
Sum of electronic and thermal Energies -249.591503 Eh
Sum of electronic and thermal Enthalpies -249.590559 Eh
Sum of electronic and thermal Free Energies -249.630780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 0.1136 3.3723 3.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7881 -31.1428 -7.8356 0.1569 -1.6055 -0.2999

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