GENERAL INFO

Title: 000021753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1045.83774303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7254 -2.4202 0.0012 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8066 -73.5268 -72.6265 -10.0282 0.0188 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1045.83772855 Eh
Zero-point correction 0.096674 Eh
Thermal correction to Energy 0.107679 Eh
Thermal correction to Enthalpy 0.108624 Eh
Thermal correction to Gibbs Free Energy 0.057212 Eh
Sum of electronic and zero-point Energies -1045.741054 Eh
Sum of electronic and thermal Energies -1045.730049 Eh
Sum of electronic and thermal Enthalpies -1045.729105 Eh
Sum of electronic and thermal Free Energies -1045.780517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 2.3352 0.0035 2.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6911 -75.1648 -72.6261 13.9672 -0.0067 -0.0014

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