GENERAL INFO

Title: /vacuum/complexes hek
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: He 1 K 1
Calculation type: Single point TS
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -31.0589441082 Eh
Zero-point correction 0.000304 Eh
Thermal correction to Energy 0.003337 Eh
Thermal correction to Enthalpy 0.004281 Eh
Thermal correction to Gibbs Free Energy -0.021467 Eh
Sum of electronic and zero-point Energies -31.058640 Eh
Sum of electronic and thermal Energies -31.055607 Eh
Sum of electronic and thermal Enthalpies -31.054663 Eh
Sum of electronic and thermal Free Energies -31.080411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3971 1.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2414 -9.2414 -8.6010 0.0000 0.0000 0.0000

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