GENERAL INFO

Title: 000222364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O3
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: -1103.35519931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1254 2.6576 0.0076 6.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3941 -91.6522 -87.6200 -7.6667 -0.0054 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1103.35519499 Eh
Zero-point correction 0.143833 Eh
Thermal correction to Energy 0.156096 Eh
Thermal correction to Enthalpy 0.157040 Eh
Thermal correction to Gibbs Free Energy 0.103966 Eh
Sum of electronic and zero-point Energies -1103.211362 Eh
Sum of electronic and thermal Energies -1103.199099 Eh
Sum of electronic and thermal Enthalpies -1103.198155 Eh
Sum of electronic and thermal Free Energies -1103.251229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2319 2.3967 -0.0021 6.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2303 -93.4407 -87.6200 6.1233 0.0158 0.0015

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