GENERAL INFO

Title: 000000313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -460.564882114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8186 -0.2774 -1.5383 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9653 -13.6458 -11.0194 -0.2605 -1.4446 0.4896

JOB |

Energies

Energy Value Units
SCF Done: -460.564879779 Eh
Zero-point correction 0.006011 Eh
Thermal correction to Energy 0.008371 Eh
Thermal correction to Enthalpy 0.009315 Eh
Thermal correction to Gibbs Free Energy -0.011933 Eh
Sum of electronic and zero-point Energies -460.558869 Eh
Sum of electronic and thermal Energies -460.556509 Eh
Sum of electronic and thermal Enthalpies -460.555564 Eh
Sum of electronic and thermal Free Energies -460.576813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7644 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7341 -13.7341 -10.3888 0.0000 0.0000 0.0000

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