GENERAL INFO

Title: 000006720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 5 N 1 O 2
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: -2733.05728692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6006 -0.0008 -0.0021 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5409 -109.2292 -115.7504 0.0023 0.0062 -0.7137

JOB |

Energies

Energy Value Units
SCF Done: -2733.05730193 Eh
Zero-point correction 0.051175 Eh
Thermal correction to Energy 0.064917 Eh
Thermal correction to Enthalpy 0.065861 Eh
Thermal correction to Gibbs Free Energy 0.007902 Eh
Sum of electronic and zero-point Energies -2733.006127 Eh
Sum of electronic and thermal Energies -2732.992385 Eh
Sum of electronic and thermal Enthalpies -2732.991441 Eh
Sum of electronic and thermal Free Energies -2733.049400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6006 -0.0005 -0.0011 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2108 -109.1516 -115.8277 -0.0039 -0.0042 0.0339

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