GENERAL INFO

Title: /vacuum/complexes ohtame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 13 O 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: -292.548338634 Eh
Zero-point correction 0.154440 Eh
Thermal correction to Energy 0.167008 Eh
Thermal correction to Enthalpy 0.167952 Eh
Thermal correction to Gibbs Free Energy 0.116757 Eh
Sum of electronic and zero-point Energies -292.393899 Eh
Sum of electronic and thermal Energies -292.381331 Eh
Sum of electronic and thermal Enthalpies -292.380387 Eh
Sum of electronic and thermal Free Energies -292.431581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.9872 1.9045 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1896 -62.9670 -55.4106 -0.0017 -0.0081 3.4197

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