GENERAL INFO

Title: 000110462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 N 2 O 2
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: -1065.03023477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0304 5.2070 -0.0243 6.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7784 -94.2804 -92.4218 -3.0636 0.6962 -0.1066

JOB |

Energies

Energy Value Units
SCF Done: -1065.03024837 Eh
Zero-point correction 0.123890 Eh
Thermal correction to Energy 0.134164 Eh
Thermal correction to Enthalpy 0.135108 Eh
Thermal correction to Gibbs Free Energy 0.087125 Eh
Sum of electronic and zero-point Energies -1064.906358 Eh
Sum of electronic and thermal Energies -1064.896085 Eh
Sum of electronic and thermal Enthalpies -1064.895140 Eh
Sum of electronic and thermal Free Energies -1064.943124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5234 -6.0024 0.0002 6.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1516 -84.1575 -92.4472 -13.2806 0.0052 -0.0039

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