GENERAL INFO

Title: prod1-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338222
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: -172.348151958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0016 -0.5453 0.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0168 -21.0146 -2.5892 -0.0014 -0.0073 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -172.348151958 Eh
Zero-point correction 0.085913 Eh
Thermal correction to Energy 0.091550 Eh
Thermal correction to Enthalpy 0.092494 Eh
Thermal correction to Gibbs Free Energy 0.057773 Eh
Sum of electronic and zero-point Energies -172.262239 Eh
Sum of electronic and thermal Energies -172.256602 Eh
Sum of electronic and thermal Enthalpies -172.255658 Eh
Sum of electronic and thermal Free Energies -172.290379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0016 -0.5453 0.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0168 -21.0146 -2.5892 -0.0014 -0.0073 -0.0021

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