GENERAL INFO

Title: 000222083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO4
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: -1163.59198999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2203 -3.3641 -3.8970 8.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0895 -89.4184 -99.8518 -0.7344 -5.3721 1.8365

JOB |

Energies

Energy Value Units
SCF Done: -1163.59197747 Eh
Zero-point correction 0.180813 Eh
Thermal correction to Energy 0.196359 Eh
Thermal correction to Enthalpy 0.197303 Eh
Thermal correction to Gibbs Free Energy 0.136176 Eh
Sum of electronic and zero-point Energies -1163.411165 Eh
Sum of electronic and thermal Energies -1163.395619 Eh
Sum of electronic and thermal Enthalpies -1163.394674 Eh
Sum of electronic and thermal Free Energies -1163.455802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9122 -4.8647 2.6828 8.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2714 -89.7136 -98.0275 0.2526 -3.4900 -0.4191

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