GENERAL INFO

Title: /vacuum/complexes itame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 I 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -228.144689949 Eh
Zero-point correction 0.143439 Eh
Thermal correction to Energy 0.155585 Eh
Thermal correction to Enthalpy 0.156529 Eh
Thermal correction to Gibbs Free Energy 0.103894 Eh
Sum of electronic and zero-point Energies -228.001251 Eh
Sum of electronic and thermal Energies -227.989105 Eh
Sum of electronic and thermal Enthalpies -227.988161 Eh
Sum of electronic and thermal Free Energies -228.040796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 0.0000 0.0000 0.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9416 -76.2837 -76.2831 0.0001 0.0000 0.0000

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