GENERAL INFO

Title: prod1-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H8N
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: -211.657529051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6020 0.0484 1.7161 1.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0180 -27.2038 -6.4338 0.0417 -2.2839 -0.0302

JOB |

Energies

Energy Value Units
SCF Done: -211.657529051 Eh
Zero-point correction 0.115254 Eh
Thermal correction to Energy 0.122035 Eh
Thermal correction to Enthalpy 0.122979 Eh
Thermal correction to Gibbs Free Energy 0.084909 Eh
Sum of electronic and zero-point Energies -211.542275 Eh
Sum of electronic and thermal Energies -211.535494 Eh
Sum of electronic and thermal Enthalpies -211.534550 Eh
Sum of electronic and thermal Free Energies -211.572620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6020 0.0484 1.7161 1.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0180 -27.2038 -6.4338 0.0417 -2.2839 -0.0302

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