GENERAL INFO

Title: 000117547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 2
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: -1068.72835549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0096 5.3755 0.3507 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3879 -80.8000 -92.8166 -1.1155 -0.6948 0.9461

JOB |

Energies

Energy Value Units
SCF Done: -1068.72834983 Eh
Zero-point correction 0.190576 Eh
Thermal correction to Energy 0.205126 Eh
Thermal correction to Enthalpy 0.206071 Eh
Thermal correction to Gibbs Free Energy 0.148208 Eh
Sum of electronic and zero-point Energies -1068.537773 Eh
Sum of electronic and thermal Energies -1068.523223 Eh
Sum of electronic and thermal Enthalpies -1068.522279 Eh
Sum of electronic and thermal Free Energies -1068.580142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3062 5.2100 0.0070 6.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3533 -80.7062 -92.9108 2.8191 0.0753 -0.0568

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