GENERAL INFO

Title: 000032861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1029.46898192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 3.2583 2.1633 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1758 -78.1873 -86.3924 20.0903 -4.5470 -0.1727

JOB |

Energies

Energy Value Units
SCF Done: -1029.46898318 Eh
Zero-point correction 0.162835 Eh
Thermal correction to Energy 0.176088 Eh
Thermal correction to Enthalpy 0.177032 Eh
Thermal correction to Gibbs Free Energy 0.122130 Eh
Sum of electronic and zero-point Energies -1029.306148 Eh
Sum of electronic and thermal Energies -1029.292895 Eh
Sum of electronic and thermal Enthalpies -1029.291951 Eh
Sum of electronic and thermal Free Energies -1029.346854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4953 3.4582 2.0696 4.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5735 -77.5540 -86.7082 20.6855 -4.6686 -0.8141

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