GENERAL INFO

Title: 000043233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29418
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: -1697.48411388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1090 -0.3132 -2.7436 3.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2745 -125.5056 -114.2411 1.0621 4.9023 2.2798

JOB |

Energies

Energy Value Units
SCF Done: -1697.48408835 Eh
Zero-point correction 0.215966 Eh
Thermal correction to Energy 0.232814 Eh
Thermal correction to Enthalpy 0.233758 Eh
Thermal correction to Gibbs Free Energy 0.168668 Eh
Sum of electronic and zero-point Energies -1697.268123 Eh
Sum of electronic and thermal Energies -1697.251274 Eh
Sum of electronic and thermal Enthalpies -1697.250330 Eh
Sum of electronic and thermal Free Energies -1697.315421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0380 -1.9856 1.9948 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5195 -118.2414 -121.0765 -4.6844 4.5540 -6.1937

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