GENERAL INFO

Title: /vacuum/complexes nme3tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 21 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: -390.952830512 Eh
Zero-point correction 0.267207 Eh
Thermal correction to Energy 0.283820 Eh
Thermal correction to Enthalpy 0.284764 Eh
Thermal correction to Gibbs Free Energy 0.222889 Eh
Sum of electronic and zero-point Energies -390.685624 Eh
Sum of electronic and thermal Energies -390.669011 Eh
Sum of electronic and thermal Enthalpies -390.668066 Eh
Sum of electronic and thermal Free Energies -390.729941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3981 0.0175 0.0811 6.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9479 -71.0618 -71.0878 -0.0196 -0.1137 0.0029

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