GENERAL INFO

Title: 000285564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O3
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: -1065.23733079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 0.4971 1.8070 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2016 -79.7817 -81.7439 16.2266 -2.0428 -1.4388

JOB |

Energies

Energy Value Units
SCF Done: -1065.23734356 Eh
Zero-point correction 0.135719 Eh
Thermal correction to Energy 0.147979 Eh
Thermal correction to Enthalpy 0.148923 Eh
Thermal correction to Gibbs Free Energy 0.096370 Eh
Sum of electronic and zero-point Energies -1065.101624 Eh
Sum of electronic and thermal Energies -1065.089364 Eh
Sum of electronic and thermal Enthalpies -1065.088420 Eh
Sum of electronic and thermal Free Energies -1065.140973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0689 1.5290 1.8864 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4705 -66.3276 -82.1502 -1.4859 -1.3075 -1.6499

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