GENERAL INFO

Title: 000058900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38060
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: -1068.73424823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1664 -0.8426 0.6624 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0166 -74.2970 -91.6498 -8.4147 -8.0925 8.8842

JOB |

Energies

Energy Value Units
SCF Done: -1068.73420286 Eh
Zero-point correction 0.191996 Eh
Thermal correction to Energy 0.206007 Eh
Thermal correction to Enthalpy 0.206951 Eh
Thermal correction to Gibbs Free Energy 0.149587 Eh
Sum of electronic and zero-point Energies -1068.542206 Eh
Sum of electronic and thermal Energies -1068.528196 Eh
Sum of electronic and thermal Enthalpies -1068.527252 Eh
Sum of electronic and thermal Free Energies -1068.584616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1016 0.7864 -0.8237 1.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6027 -73.2423 -93.9736 9.9028 8.6750 6.4759

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