GENERAL INFO

Title: 000080410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 3
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: -1065.26439309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5224 -2.2333 0.2479 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6207 -72.3964 -83.1905 -3.6063 1.5152 -1.7207

JOB |

Energies

Energy Value Units
SCF Done: -1065.26441620 Eh
Zero-point correction 0.138739 Eh
Thermal correction to Energy 0.151129 Eh
Thermal correction to Enthalpy 0.152073 Eh
Thermal correction to Gibbs Free Energy 0.099037 Eh
Sum of electronic and zero-point Energies -1065.125677 Eh
Sum of electronic and thermal Energies -1065.113287 Eh
Sum of electronic and thermal Enthalpies -1065.112343 Eh
Sum of electronic and thermal Free Energies -1065.165379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9377 -3.8301 -0.0013 8.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8854 -75.4096 -83.4797 -6.7077 -0.2000 0.1413

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