GENERAL INFO

Title: /vacuum/complexes nh3tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 15 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: -273.006707464 Eh
Zero-point correction 0.181621 Eh
Thermal correction to Energy 0.194660 Eh
Thermal correction to Enthalpy 0.195604 Eh
Thermal correction to Gibbs Free Energy 0.141756 Eh
Sum of electronic and zero-point Energies -272.825087 Eh
Sum of electronic and thermal Energies -272.812048 Eh
Sum of electronic and thermal Enthalpies -272.811104 Eh
Sum of electronic and thermal Free Energies -272.864952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0701 -0.0181 -0.0397 7.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4102 -53.3880 -53.3930 -0.0343 -0.0555 -0.0012

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