GENERAL INFO

Title: 000179079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1660.39334194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4996 1.5200 2.7690 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7600 -128.0385 -118.0775 -6.9206 -11.2017 1.3743

JOB |

Energies

Energy Value Units
SCF Done: -1660.39334623 Eh
Zero-point correction 0.216516 Eh
Thermal correction to Energy 0.233988 Eh
Thermal correction to Enthalpy 0.234932 Eh
Thermal correction to Gibbs Free Energy 0.166225 Eh
Sum of electronic and zero-point Energies -1660.176830 Eh
Sum of electronic and thermal Energies -1660.159358 Eh
Sum of electronic and thermal Enthalpies -1660.158414 Eh
Sum of electronic and thermal Free Energies -1660.227121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 -2.9094 -1.0365 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4745 -122.1470 -124.3075 14.0161 4.0935 4.1503

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