GENERAL INFO

Title: 000236820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136093
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: -1103.34107698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2345 4.1641 -0.0060 8.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5938 -87.4512 -87.6634 11.2931 -0.0320 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1103.34110681 Eh
Zero-point correction 0.143467 Eh
Thermal correction to Energy 0.154956 Eh
Thermal correction to Enthalpy 0.155900 Eh
Thermal correction to Gibbs Free Energy 0.104763 Eh
Sum of electronic and zero-point Energies -1103.197640 Eh
Sum of electronic and thermal Energies -1103.186151 Eh
Sum of electronic and thermal Enthalpies -1103.185206 Eh
Sum of electronic and thermal Free Energies -1103.236344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0065 4.5375 0.0004 8.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5936 -88.1492 -87.6640 9.9162 -0.0023 0.0079

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