GENERAL INFO

Title: 000157892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 3 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: -1697.54186555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4761 1.3029 0.0750 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1455 -128.2906 -118.7719 4.5068 -2.8821 0.3645

JOB |

Energies

Energy Value Units
SCF Done: -1697.54183861 Eh
Zero-point correction 0.214669 Eh
Thermal correction to Energy 0.232996 Eh
Thermal correction to Enthalpy 0.233940 Eh
Thermal correction to Gibbs Free Energy 0.166168 Eh
Sum of electronic and zero-point Energies -1697.327170 Eh
Sum of electronic and thermal Energies -1697.308843 Eh
Sum of electronic and thermal Enthalpies -1697.307899 Eh
Sum of electronic and thermal Free Energies -1697.375670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4391 0.1470 1.3098 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5840 -119.2410 -128.1668 3.5211 3.0348 -2.2434

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