GENERAL INFO

Title: 000182401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 3 O 1
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: -1622.39246414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2834 1.5084 0.5594 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4712 -120.8980 -120.5740 -5.7339 -5.3319 -0.3079

JOB |

Energies

Energy Value Units
SCF Done: -1622.39241294 Eh
Zero-point correction 0.210948 Eh
Thermal correction to Energy 0.228341 Eh
Thermal correction to Enthalpy 0.229286 Eh
Thermal correction to Gibbs Free Energy 0.163159 Eh
Sum of electronic and zero-point Energies -1622.181465 Eh
Sum of electronic and thermal Energies -1622.164072 Eh
Sum of electronic and thermal Enthalpies -1622.163127 Eh
Sum of electronic and thermal Free Energies -1622.229254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0493 1.9573 -0.4935 3.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7573 -118.7963 -121.0976 7.8318 -4.8354 -0.1208

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