GENERAL INFO

Title: NaCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248867
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: ClNa
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -622.558657746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.6628 8.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3697 -19.3697 -11.1181 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -622.558657746 Eh
Zero-point correction 0.000820 Eh
Thermal correction to Energy 0.003531 Eh
Thermal correction to Enthalpy 0.004475 Eh
Thermal correction to Gibbs Free Energy -0.021586 Eh
Sum of electronic and zero-point Energies -622.557837 Eh
Sum of electronic and thermal Energies -622.555127 Eh
Sum of electronic and thermal Enthalpies -622.554182 Eh
Sum of electronic and thermal Free Energies -622.580244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.6628 8.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3697 -19.3697 -11.1181 0.0000 0.0000 0.0000

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