GENERAL INFO

Title: 000293391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O
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: -992.356034506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1874 -1.5080 0.2239 4.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6347 -76.2734 -85.4985 -6.8854 0.2351 -0.5086

JOB |

Energies

Energy Value Units
SCF Done: -992.356055632 Eh
Zero-point correction 0.166244 Eh
Thermal correction to Energy 0.177713 Eh
Thermal correction to Enthalpy 0.178657 Eh
Thermal correction to Gibbs Free Energy 0.127234 Eh
Sum of electronic and zero-point Energies -992.189812 Eh
Sum of electronic and thermal Energies -992.178343 Eh
Sum of electronic and thermal Enthalpies -992.177399 Eh
Sum of electronic and thermal Free Energies -992.228821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2346 1.3884 0.0052 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0698 -75.6730 -85.5338 -6.0864 0.0172 -0.0073

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