GENERAL INFO

Title: 000025741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -954.352642824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 -2.9563 0.0003 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5751 -71.2252 -81.6204 20.8988 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -954.352641464 Eh
Zero-point correction 0.159285 Eh
Thermal correction to Energy 0.171297 Eh
Thermal correction to Enthalpy 0.172241 Eh
Thermal correction to Gibbs Free Energy 0.120542 Eh
Sum of electronic and zero-point Energies -954.193356 Eh
Sum of electronic and thermal Energies -954.181345 Eh
Sum of electronic and thermal Enthalpies -954.180400 Eh
Sum of electronic and thermal Free Energies -954.232100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9166 -3.0777 0.0003 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1016 -69.7565 -81.6196 21.5057 -0.0004 -0.0001

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