GENERAL INFO

Title: 000181471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 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: -1029.42542330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1631 0.3157 1.3617 1.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0616 -90.3799 -79.7482 -3.8801 -5.4236 -1.4244

JOB |

Energies

Energy Value Units
SCF Done: -1029.42538414 Eh
Zero-point correction 0.163590 Eh
Thermal correction to Energy 0.176405 Eh
Thermal correction to Enthalpy 0.177349 Eh
Thermal correction to Gibbs Free Energy 0.122517 Eh
Sum of electronic and zero-point Energies -1029.261794 Eh
Sum of electronic and thermal Energies -1029.248979 Eh
Sum of electronic and thermal Enthalpies -1029.248035 Eh
Sum of electronic and thermal Free Energies -1029.302867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7383 1.5516 0.5954 1.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1754 -80.1669 -83.2519 -8.5938 0.9023 4.2062

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