GENERAL INFO

Title: 000226886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO4
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: -1162.55582994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5302 -0.3029 0.1964 1.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5110 -81.2644 -94.6067 -5.1396 1.4262 -0.6579

JOB |

Energies

Energy Value Units
SCF Done: -1162.55588170 Eh
Zero-point correction 0.160777 Eh
Thermal correction to Energy 0.174962 Eh
Thermal correction to Enthalpy 0.175906 Eh
Thermal correction to Gibbs Free Energy 0.117606 Eh
Sum of electronic and zero-point Energies -1162.395105 Eh
Sum of electronic and thermal Energies -1162.380920 Eh
Sum of electronic and thermal Enthalpies -1162.379976 Eh
Sum of electronic and thermal Free Energies -1162.438275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4593 -0.5844 0.0056 1.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9511 -83.4742 -94.5280 -8.7643 -0.0296 0.0143

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