GENERAL INFO

Title: 000157855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 1 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: -1663.31400298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6884 1.0908 1.4210 5.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3112 -126.6747 -120.4229 -6.7899 -8.5687 -10.5773

JOB |

Energies

Energy Value Units
SCF Done: -1663.31403649 Eh
Zero-point correction 0.208247 Eh
Thermal correction to Energy 0.224788 Eh
Thermal correction to Enthalpy 0.225733 Eh
Thermal correction to Gibbs Free Energy 0.162399 Eh
Sum of electronic and zero-point Energies -1663.105790 Eh
Sum of electronic and thermal Energies -1663.089248 Eh
Sum of electronic and thermal Enthalpies -1663.088304 Eh
Sum of electronic and thermal Free Energies -1663.151637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6752 -1.1355 -1.4281 5.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0571 -124.4419 -122.3133 7.6419 9.4966 -10.5719

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