GENERAL INFO

Title: 000033248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 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: -1274.92759071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3920 1.6464 0.0003 7.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8191 -107.0767 -121.2536 17.2793 0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1274.92759522 Eh
Zero-point correction 0.207804 Eh
Thermal correction to Energy 0.224089 Eh
Thermal correction to Enthalpy 0.225033 Eh
Thermal correction to Gibbs Free Energy 0.161025 Eh
Sum of electronic and zero-point Energies -1274.719792 Eh
Sum of electronic and thermal Energies -1274.703506 Eh
Sum of electronic and thermal Enthalpies -1274.702562 Eh
Sum of electronic and thermal Free Energies -1274.766571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4494 1.3633 -0.0003 7.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5715 -106.3141 -121.2543 -17.2509 0.0028 -0.0009

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