GENERAL INFO

Title: 000151345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 3
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: -1143.76571525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8520 6.5166 -0.3797 6.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8473 -87.2131 -92.9777 -7.9083 2.7500 -5.2430

JOB |

Energies

Energy Value Units
SCF Done: -1143.76570187 Eh
Zero-point correction 0.195001 Eh
Thermal correction to Energy 0.209976 Eh
Thermal correction to Enthalpy 0.210920 Eh
Thermal correction to Gibbs Free Energy 0.149668 Eh
Sum of electronic and zero-point Energies -1143.570701 Eh
Sum of electronic and thermal Energies -1143.555726 Eh
Sum of electronic and thermal Enthalpies -1143.554782 Eh
Sum of electronic and thermal Free Energies -1143.616034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7173 6.5345 0.3467 6.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4098 -85.5507 -93.9354 -12.6140 0.5456 -4.5337

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