GENERAL INFO

Title: 000066579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 1 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: -1124.26896054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3747 4.0737 -0.0185 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0061 -85.6004 -94.2956 -0.9018 0.2025 -0.2080

JOB |

Energies

Energy Value Units
SCF Done: -1124.26893942 Eh
Zero-point correction 0.141650 Eh
Thermal correction to Energy 0.153911 Eh
Thermal correction to Enthalpy 0.154855 Eh
Thermal correction to Gibbs Free Energy 0.101679 Eh
Sum of electronic and zero-point Energies -1124.127290 Eh
Sum of electronic and thermal Energies -1124.115029 Eh
Sum of electronic and thermal Enthalpies -1124.114085 Eh
Sum of electronic and thermal Free Energies -1124.167261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5299 -3.9792 0.0016 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6757 -85.8915 -94.2938 0.0263 0.0052 -0.0683

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