GENERAL INFO

Title: tame4_H2eta1_vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C 4.0 H 14.0 Ta 1.0
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -217.537537623 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.0561 -5.3909 5.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6544 -46.6566 -33.6475 0.0499 -0.1321 0.0878

JOB |

Energies

Energy Value Units
SCF Done: -217.537537623 Eh
Zero-point correction 0.154848 Eh
Thermal correction to Energy 0.166412 Eh
Thermal correction to Enthalpy 0.167356 Eh
Thermal correction to Gibbs Free Energy 0.117643 Eh
Sum of electronic and zero-point Energies -217.382689 Eh
Sum of electronic and thermal Energies -217.371126 Eh
Sum of electronic and thermal Enthalpies -217.370182 Eh
Sum of electronic and thermal Free Energies -217.419894 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.0561 -5.3909 5.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6544 -46.6566 -33.6475 0.0499 -0.1321 0.0878

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