GENERAL INFO

Title: prod2-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H6N
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: -172.319190469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.7841 0.0299 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6649 -3.2566 -19.9801 -0.0019 -0.0001 -3.5342

JOB |

Energies

Energy Value Units
SCF Done: -172.319190469 Eh
Zero-point correction 0.086111 Eh
Thermal correction to Energy 0.091093 Eh
Thermal correction to Enthalpy 0.092037 Eh
Thermal correction to Gibbs Free Energy 0.059201 Eh
Sum of electronic and zero-point Energies -172.233080 Eh
Sum of electronic and thermal Energies -172.228098 Eh
Sum of electronic and thermal Enthalpies -172.227154 Eh
Sum of electronic and thermal Free Energies -172.259990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.7841 0.0299 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6649 -3.2566 -19.9801 -0.0019 -0.0001 -3.5342

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