GENERAL INFO

Title: 000016772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1048.13442816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1426 2.8465 0.4454 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8971 -86.4349 -79.1795 6.4863 -1.1702 2.2823

JOB |

Energies

Energy Value Units
SCF Done: -1048.13448023 Eh
Zero-point correction 0.129665 Eh
Thermal correction to Energy 0.140717 Eh
Thermal correction to Enthalpy 0.141661 Eh
Thermal correction to Gibbs Free Energy 0.091863 Eh
Sum of electronic and zero-point Energies -1048.004816 Eh
Sum of electronic and thermal Energies -1047.993764 Eh
Sum of electronic and thermal Enthalpies -1047.992819 Eh
Sum of electronic and thermal Free Energies -1048.042617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 2.8409 -0.3760 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0246 -87.6858 -79.1892 -7.4106 -0.6769 -2.1206

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