GENERAL INFO

Title: 000149953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 Cl 1 N 1 O 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.915344022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8182 0.3694 -0.0396 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0832 -24.9924 -22.0461 0.3141 3.2164 3.0599

JOB |

Energies

Energy Value Units
SCF Done: -590.915350510 Eh
Zero-point correction 0.028979 Eh
Thermal correction to Energy 0.032777 Eh
Thermal correction to Enthalpy 0.033721 Eh
Thermal correction to Gibbs Free Energy 0.002887 Eh
Sum of electronic and zero-point Energies -590.886372 Eh
Sum of electronic and thermal Energies -590.882573 Eh
Sum of electronic and thermal Enthalpies -590.881629 Eh
Sum of electronic and thermal Free Energies -590.912464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8522 0.0480 0.1070 1.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2797 -22.3862 -24.4349 -1.0831 2.3894 -3.6983

Report data Creative Commons License
This HTML file Creative Commons License