GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32567
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -188.882713532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5306 -23.2019 -21.8423 35.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9435 -140.7051 -129.0909 68.0589 59.5301 -107.4799

JOB |

Energies

Energy Value Units
SCF Done: -188.882713532 Eh
Zero-point correction 0.069701 Eh
Thermal correction to Energy 0.077190 Eh
Thermal correction to Enthalpy 0.078134 Eh
Thermal correction to Gibbs Free Energy 0.035522 Eh
Sum of electronic and zero-point Energies -188.813013 Eh
Sum of electronic and thermal Energies -188.805524 Eh
Sum of electronic and thermal Enthalpies -188.804579 Eh
Sum of electronic and thermal Free Energies -188.847192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5306 -23.2019 -21.8423 35.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9435 -140.7051 -129.0909 68.0589 59.5301 -107.4799

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