GENERAL INFO

Title: 000026604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16865
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: -1068.71032456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5029 0.8227 -1.8471 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6302 -94.4202 -89.2988 -0.7968 0.0577 -2.0553

JOB |

Energies

Energy Value Units
SCF Done: -1068.71031975 Eh
Zero-point correction 0.188475 Eh
Thermal correction to Energy 0.202450 Eh
Thermal correction to Enthalpy 0.203395 Eh
Thermal correction to Gibbs Free Energy 0.145397 Eh
Sum of electronic and zero-point Energies -1068.521844 Eh
Sum of electronic and thermal Energies -1068.507869 Eh
Sum of electronic and thermal Enthalpies -1068.506925 Eh
Sum of electronic and thermal Free Energies -1068.564922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5021 -1.1088 -1.6926 3.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3495 -93.4196 -89.9691 -1.1949 0.4083 2.9235

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