GENERAL INFO

Title: /vacuum/complexes chch2tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 15 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: -294.658080734 Eh
Zero-point correction 0.182554 Eh
Thermal correction to Energy 0.196577 Eh
Thermal correction to Enthalpy 0.197521 Eh
Thermal correction to Gibbs Free Energy 0.141208 Eh
Sum of electronic and zero-point Energies -294.475527 Eh
Sum of electronic and thermal Energies -294.461504 Eh
Sum of electronic and thermal Enthalpies -294.460560 Eh
Sum of electronic and thermal Free Energies -294.516872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5487 -0.0003 -0.6920 1.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9335 -72.1383 -67.9957 0.0013 1.1804 0.0029

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