GENERAL INFO

Title: 000076939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Cl 2 N 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -975.152288463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7633 1.8303 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3689 -30.1301 -31.2909 0.0000 0.0000 -2.2409

JOB |

Energies

Energy Value Units
SCF Done: -975.152289021 Eh
Zero-point correction 0.015388 Eh
Thermal correction to Energy 0.019160 Eh
Thermal correction to Enthalpy 0.020104 Eh
Thermal correction to Gibbs Free Energy -0.011729 Eh
Sum of electronic and zero-point Energies -975.136901 Eh
Sum of electronic and thermal Energies -975.133129 Eh
Sum of electronic and thermal Enthalpies -975.132185 Eh
Sum of electronic and thermal Free Energies -975.164018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9273 0.4669 0.0000 1.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6447 -30.7408 -31.3689 -2.5323 0.0000 0.0000

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