GENERAL INFO

Title: 000295781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N3O2
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: -1735.61514826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0876 -3.3909 0.3544 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8444 -141.1318 -131.4675 14.2109 -2.1402 1.0302

JOB |

Energies

Energy Value Units
SCF Done: -1735.61514277 Eh
Zero-point correction 0.220820 Eh
Thermal correction to Energy 0.239305 Eh
Thermal correction to Enthalpy 0.240249 Eh
Thermal correction to Gibbs Free Energy 0.171569 Eh
Sum of electronic and zero-point Energies -1735.394323 Eh
Sum of electronic and thermal Energies -1735.375838 Eh
Sum of electronic and thermal Enthalpies -1735.374894 Eh
Sum of electronic and thermal Free Energies -1735.443573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2448 -3.3550 0.0011 3.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6136 -142.4972 -131.3793 12.3227 -0.0077 0.0205

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