GENERAL INFO

Title: 000220103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O3
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: -1142.57276792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7594 -1.4676 2.4756 4.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2865 -92.8512 -96.2052 -15.2632 -11.6626 -2.2890

JOB |

Energies

Energy Value Units
SCF Done: -1142.57279112 Eh
Zero-point correction 0.171223 Eh
Thermal correction to Energy 0.185920 Eh
Thermal correction to Enthalpy 0.186864 Eh
Thermal correction to Gibbs Free Energy 0.128073 Eh
Sum of electronic and zero-point Energies -1142.401568 Eh
Sum of electronic and thermal Energies -1142.386871 Eh
Sum of electronic and thermal Enthalpies -1142.385927 Eh
Sum of electronic and thermal Free Energies -1142.444718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6985 -0.6648 2.8803 4.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7223 -98.5231 -94.8674 -19.1072 -4.0912 -2.6563

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