GENERAL INFO

Title: /vacuum/ligands nh2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 N 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: -1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -55.8994082090 Eh
Zero-point correction 0.018488 Eh
Thermal correction to Energy 0.021325 Eh
Thermal correction to Enthalpy 0.022269 Eh
Thermal correction to Gibbs Free Energy 0.000809 Eh
Sum of electronic and zero-point Energies -55.880920 Eh
Sum of electronic and thermal Energies -55.878083 Eh
Sum of electronic and thermal Enthalpies -55.877139 Eh
Sum of electronic and thermal Free Energies -55.898599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.4521 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9106 -9.6294 -12.5180 0.0000 0.0000 0.0000

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