GENERAL INFO

Title: 000034443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1125.37436590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3258 -5.7135 1.7822 6.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7940 -100.5325 -93.2980 4.0853 -4.1956 1.8739

JOB |

Energies

Energy Value Units
SCF Done: -1125.37436266 Eh
Zero-point correction 0.163762 Eh
Thermal correction to Energy 0.175924 Eh
Thermal correction to Enthalpy 0.176869 Eh
Thermal correction to Gibbs Free Energy 0.124802 Eh
Sum of electronic and zero-point Energies -1125.210600 Eh
Sum of electronic and thermal Energies -1125.198438 Eh
Sum of electronic and thermal Enthalpies -1125.197494 Eh
Sum of electronic and thermal Free Energies -1125.249560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6117 5.4890 1.9242 6.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5927 -100.3792 -93.1675 4.5361 4.9392 -2.0848

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