GENERAL INFO

Title: nh3incl2-corr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H3Cl2InN
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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -978.704251164 Eh
Zero-point correction 0.041346 Eh
Thermal correction to Energy 0.048503 Eh
Thermal correction to Enthalpy 0.049447 Eh
Thermal correction to Gibbs Free Energy 0.006127 Eh
Sum of electronic and zero-point Energies -978.662905 Eh
Sum of electronic and thermal Energies -978.655748 Eh
Sum of electronic and thermal Enthalpies -978.654804 Eh
Sum of electronic and thermal Free Energies -978.698125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 7.1578 0.0000 7.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4784 -22.6846 -44.1952 0.0792 0.0000 0.0000

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