GENERAL INFO

Title: prod0-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338231
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: -172.334325655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2345 0.0008 3.0588 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8434 -21.6627 -4.3174 0.0121 -3.3775 -0.0321

JOB |

Energies

Energy Value Units
SCF Done: -172.334325655 Eh
Zero-point correction 0.085630 Eh
Thermal correction to Energy 0.090774 Eh
Thermal correction to Enthalpy 0.091718 Eh
Thermal correction to Gibbs Free Energy 0.058530 Eh
Sum of electronic and zero-point Energies -172.248696 Eh
Sum of electronic and thermal Energies -172.243552 Eh
Sum of electronic and thermal Enthalpies -172.242608 Eh
Sum of electronic and thermal Free Energies -172.275796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2345 0.0008 3.0588 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8434 -21.6628 -4.3174 0.0121 -3.3775 -0.0321

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