GENERAL INFO

Title: /vacuum/complexes nh2tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 N 1 Ta 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.659095677 Eh
Zero-point correction 0.166341 Eh
Thermal correction to Energy 0.179216 Eh
Thermal correction to Enthalpy 0.180161 Eh
Thermal correction to Gibbs Free Energy 0.128159 Eh
Sum of electronic and zero-point Energies -272.492755 Eh
Sum of electronic and thermal Energies -272.479879 Eh
Sum of electronic and thermal Enthalpies -272.478935 Eh
Sum of electronic and thermal Free Energies -272.530936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.5502 2.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0810 -61.5651 -55.6339 -0.0033 -0.0001 0.0000

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