GENERAL INFO

Title: /vacuum/complexes imidazoltame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 16 N 2 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: -442.704642242 Eh
Zero-point correction 0.216832 Eh
Thermal correction to Energy 0.231828 Eh
Thermal correction to Enthalpy 0.232772 Eh
Thermal correction to Gibbs Free Energy 0.173662 Eh
Sum of electronic and zero-point Energies -442.487810 Eh
Sum of electronic and thermal Energies -442.472815 Eh
Sum of electronic and thermal Enthalpies -442.471870 Eh
Sum of electronic and thermal Free Energies -442.530980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2461 -1.1788 0.0002 9.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9684 -68.0447 -80.5953 -4.8699 0.0054 0.0001

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