GENERAL INFO

Title: 000244421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149254
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: -1162.57977114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6584 -0.7471 -0.1899 1.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0469 -99.1872 -94.9263 11.9186 1.4143 -1.7199

JOB |

Energies

Energy Value Units
SCF Done: -1162.57976056 Eh
Zero-point correction 0.161647 Eh
Thermal correction to Energy 0.175302 Eh
Thermal correction to Enthalpy 0.176246 Eh
Thermal correction to Gibbs Free Energy 0.119588 Eh
Sum of electronic and zero-point Energies -1162.418113 Eh
Sum of electronic and thermal Energies -1162.404458 Eh
Sum of electronic and thermal Enthalpies -1162.403514 Eh
Sum of electronic and thermal Free Energies -1162.460172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 0.8588 -0.0049 1.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2242 -102.4531 -94.5040 -9.2252 0.0684 -0.0239

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