GENERAL INFO

Title: 000130782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1046.83361876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0264 -0.3237 0.0001 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4116 -66.7502 -81.2789 -1.0124 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1046.83361383 Eh
Zero-point correction 0.106484 Eh
Thermal correction to Energy 0.116556 Eh
Thermal correction to Enthalpy 0.117500 Eh
Thermal correction to Gibbs Free Energy 0.069910 Eh
Sum of electronic and zero-point Energies -1046.727130 Eh
Sum of electronic and thermal Energies -1046.717058 Eh
Sum of electronic and thermal Enthalpies -1046.716114 Eh
Sum of electronic and thermal Free Energies -1046.763704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9507 0.7454 0.0001 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8319 -66.9838 -81.2783 3.5387 0.0002 0.0001

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