GENERAL INFO

Title: 000088380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 4
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: -1123.17748044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9710 -1.3996 0.0848 3.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9230 -84.4407 -85.9184 -8.2811 0.8647 -0.1724

JOB |

Energies

Energy Value Units
SCF Done: -1123.17747012 Eh
Zero-point correction 0.131133 Eh
Thermal correction to Energy 0.143907 Eh
Thermal correction to Enthalpy 0.144852 Eh
Thermal correction to Gibbs Free Energy 0.089289 Eh
Sum of electronic and zero-point Energies -1123.046338 Eh
Sum of electronic and thermal Energies -1123.033563 Eh
Sum of electronic and thermal Enthalpies -1123.032618 Eh
Sum of electronic and thermal Free Energies -1123.088181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0496 -1.2221 0.0290 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6672 -85.8475 -85.9339 10.0502 0.0155 -0.0122

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