GENERAL INFO

Title: 000186458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1008.88466186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6838 5.1768 -0.0011 5.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3382 -59.1985 -76.5869 -1.8130 -0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1008.88469041 Eh
Zero-point correction 0.101442 Eh
Thermal correction to Energy 0.111158 Eh
Thermal correction to Enthalpy 0.112102 Eh
Thermal correction to Gibbs Free Energy 0.066082 Eh
Sum of electronic and zero-point Energies -1008.783248 Eh
Sum of electronic and thermal Energies -1008.773533 Eh
Sum of electronic and thermal Enthalpies -1008.772589 Eh
Sum of electronic and thermal Free Energies -1008.818609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 5.3108 0.0011 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4814 -58.9962 -76.5866 7.2153 -0.0012 0.0013

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