GENERAL INFO

Title: 000187952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
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: -974.105777773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3070 2.9050 1.7607 5.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3490 -73.8344 -76.8404 -1.7033 -5.1874 -3.8342

JOB |

Energies

Energy Value Units
SCF Done: -974.105786535 Eh
Zero-point correction 0.146150 Eh
Thermal correction to Energy 0.157418 Eh
Thermal correction to Enthalpy 0.158362 Eh
Thermal correction to Gibbs Free Energy 0.107739 Eh
Sum of electronic and zero-point Energies -973.959636 Eh
Sum of electronic and thermal Energies -973.948369 Eh
Sum of electronic and thermal Enthalpies -973.947425 Eh
Sum of electronic and thermal Free Energies -973.998048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7996 3.5096 1.8264 5.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8090 -72.9874 -75.8320 1.1195 -4.3476 -2.8095

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