GENERAL INFO

Title: /vacuum/complexes hetame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 He 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -219.264385720 Eh
Zero-point correction 0.144522 Eh
Thermal correction to Energy 0.156515 Eh
Thermal correction to Enthalpy 0.157460 Eh
Thermal correction to Gibbs Free Energy 0.105473 Eh
Sum of electronic and zero-point Energies -219.119864 Eh
Sum of electronic and thermal Energies -219.107870 Eh
Sum of electronic and thermal Enthalpies -219.106926 Eh
Sum of electronic and thermal Free Energies -219.158913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 2.6725 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3623 -45.3627 -41.2203 -0.0001 0.0000 0.0000

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