GENERAL INFO

Title: 000004289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.573729904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6417 -2.5109 -1.4665 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4994 -79.7529 -84.9105 1.6347 6.5596 -3.1022

JOB |

Energies

Energy Value Units
SCF Done: -993.573747313 Eh
Zero-point correction 0.187987 Eh
Thermal correction to Energy 0.201202 Eh
Thermal correction to Enthalpy 0.202147 Eh
Thermal correction to Gibbs Free Energy 0.146391 Eh
Sum of electronic and zero-point Energies -993.385761 Eh
Sum of electronic and thermal Energies -993.372545 Eh
Sum of electronic and thermal Enthalpies -993.371601 Eh
Sum of electronic and thermal Free Energies -993.427356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5853 -2.4905 1.5603 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6862 -79.6400 -85.2766 -1.9635 7.0261 2.9669

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