GENERAL INFO

Title: 000236348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O4
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: -1217.75188491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8619 -1.0028 -0.0002 5.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8398 -109.2492 -99.0507 13.9855 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1217.75193023 Eh
Zero-point correction 0.176248 Eh
Thermal correction to Energy 0.190895 Eh
Thermal correction to Enthalpy 0.191839 Eh
Thermal correction to Gibbs Free Energy 0.132996 Eh
Sum of electronic and zero-point Energies -1217.575682 Eh
Sum of electronic and thermal Energies -1217.561036 Eh
Sum of electronic and thermal Enthalpies -1217.560091 Eh
Sum of electronic and thermal Free Energies -1217.618934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9257 -0.4978 0.0002 5.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2306 -111.3267 -99.0514 -14.2492 0.0002 0.0005

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