GENERAL INFO

Title: 000279066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO4
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: -1161.24442872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2759 -1.9767 -0.6663 3.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1136 -93.2373 -93.0012 10.4434 2.6534 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1161.24441744 Eh
Zero-point correction 0.136642 Eh
Thermal correction to Energy 0.150258 Eh
Thermal correction to Enthalpy 0.151202 Eh
Thermal correction to Gibbs Free Energy 0.093632 Eh
Sum of electronic and zero-point Energies -1161.107776 Eh
Sum of electronic and thermal Energies -1161.094160 Eh
Sum of electronic and thermal Enthalpies -1161.093216 Eh
Sum of electronic and thermal Free Energies -1161.150786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3095 -2.0321 0.0016 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9665 -92.4948 -93.0668 -11.8299 0.0599 0.0232

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