GENERAL INFO

Title: 000023532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1010.00303493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9160 -1.6062 -0.0244 4.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2454 -79.5567 -76.2260 1.8869 -0.1733 0.0575

JOB |

Energies

Energy Value Units
SCF Done: -1010.00304300 Eh
Zero-point correction 0.121328 Eh
Thermal correction to Energy 0.132085 Eh
Thermal correction to Enthalpy 0.133029 Eh
Thermal correction to Gibbs Free Energy 0.084412 Eh
Sum of electronic and zero-point Energies -1009.881715 Eh
Sum of electronic and thermal Energies -1009.870958 Eh
Sum of electronic and thermal Enthalpies -1009.870014 Eh
Sum of electronic and thermal Free Energies -1009.918631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5920 2.2386 0.0046 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7908 -78.4054 -76.2214 -1.3526 -0.0055 0.0121

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