GENERAL INFO

Title: 000284205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO5
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: -1236.37104479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6094 -5.1745 -1.6081 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1350 -96.3979 -107.1879 9.3524 3.6974 -1.5417

JOB |

Energies

Energy Value Units
SCF Done: -1236.37100794 Eh
Zero-point correction 0.139698 Eh
Thermal correction to Energy 0.154488 Eh
Thermal correction to Enthalpy 0.155432 Eh
Thermal correction to Gibbs Free Energy 0.094745 Eh
Sum of electronic and zero-point Energies -1236.231310 Eh
Sum of electronic and thermal Energies -1236.216520 Eh
Sum of electronic and thermal Enthalpies -1236.215576 Eh
Sum of electronic and thermal Free Energies -1236.276263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 5.3814 0.2759 5.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7363 -95.5179 -105.6950 -9.6022 -2.0633 -3.2837

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