GENERAL INFO

Title: 000194009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1218.74504626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4488 -7.2908 -0.4506 7.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3830 -100.2736 -107.5185 -1.8162 -1.2518 0.6487

JOB |

Energies

Energy Value Units
SCF Done: -1218.74501940 Eh
Zero-point correction 0.183797 Eh
Thermal correction to Energy 0.199177 Eh
Thermal correction to Enthalpy 0.200121 Eh
Thermal correction to Gibbs Free Energy 0.138615 Eh
Sum of electronic and zero-point Energies -1218.561222 Eh
Sum of electronic and thermal Energies -1218.545843 Eh
Sum of electronic and thermal Enthalpies -1218.544898 Eh
Sum of electronic and thermal Free Energies -1218.606405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0152 6.8093 0.0305 7.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5412 -98.7154 -107.6363 -1.4522 -0.1563 0.0164

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