GENERAL INFO

Title: 000254586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O2
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: -1068.67177317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6017 2.3448 -0.5994 2.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9045 -86.5914 -89.4587 -7.7780 -6.7592 6.6791

JOB |

Energies

Energy Value Units
SCF Done: -1068.67176172 Eh
Zero-point correction 0.191424 Eh
Thermal correction to Energy 0.205277 Eh
Thermal correction to Enthalpy 0.206222 Eh
Thermal correction to Gibbs Free Energy 0.147820 Eh
Sum of electronic and zero-point Energies -1068.480337 Eh
Sum of electronic and thermal Energies -1068.466484 Eh
Sum of electronic and thermal Enthalpies -1068.465540 Eh
Sum of electronic and thermal Free Energies -1068.523942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4064 -2.2847 1.1070 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7708 -82.3582 -92.0144 8.7591 2.6468 6.2930

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