GENERAL INFO

Title: /vacuum/complexes cchtame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 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: -293.423199893 Eh
Zero-point correction 0.160226 Eh
Thermal correction to Energy 0.173513 Eh
Thermal correction to Enthalpy 0.174457 Eh
Thermal correction to Gibbs Free Energy 0.120980 Eh
Sum of electronic and zero-point Energies -293.262974 Eh
Sum of electronic and thermal Energies -293.249687 Eh
Sum of electronic and thermal Enthalpies -293.248743 Eh
Sum of electronic and thermal Free Energies -293.302220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2642 0.0001 0.0003 1.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7308 -68.8884 -68.8880 0.0003 0.0004 0.0000

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