GENERAL INFO

Title: /vacuum/complexes nh2k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 N 1 K 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -84.2593967821 Eh
Zero-point correction 0.021323 Eh
Thermal correction to Energy 0.025460 Eh
Thermal correction to Enthalpy 0.026404 Eh
Thermal correction to Gibbs Free Energy -0.002865 Eh
Sum of electronic and zero-point Energies -84.238074 Eh
Sum of electronic and thermal Energies -84.233937 Eh
Sum of electronic and thermal Enthalpies -84.232993 Eh
Sum of electronic and thermal Free Energies -84.262262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 8.8423 8.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1127 -17.5176 -20.9802 0.0000 0.0000 0.0000

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