GENERAL INFO

Title: /vacuum/complexes nchtame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 13 N 1 Ta 1
Calculation type: Single point Structure
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -309.860693341 Eh
Zero-point correction 0.161284 Eh
Thermal correction to Energy 0.174522 Eh
Thermal correction to Enthalpy 0.175466 Eh
Thermal correction to Gibbs Free Energy 0.121491 Eh
Sum of electronic and zero-point Energies -309.699409 Eh
Sum of electronic and thermal Energies -309.686171 Eh
Sum of electronic and thermal Enthalpies -309.685227 Eh
Sum of electronic and thermal Free Energies -309.739202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0744 -0.0002 -0.0001 8.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7688 -58.2668 -58.2669 -0.0006 -0.0016 0.0000

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