GENERAL INFO

Title: 000260590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O3
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: -1389.38464655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0134 -5.7650 -1.0888 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9128 -138.3395 -123.0823 9.9377 3.8884 -4.4771

JOB |

Energies

Energy Value Units
SCF Done: -1389.38460735 Eh
Zero-point correction 0.238512 Eh
Thermal correction to Energy 0.257880 Eh
Thermal correction to Enthalpy 0.258825 Eh
Thermal correction to Gibbs Free Energy 0.185035 Eh
Sum of electronic and zero-point Energies -1389.146095 Eh
Sum of electronic and thermal Energies -1389.126727 Eh
Sum of electronic and thermal Enthalpies -1389.125783 Eh
Sum of electronic and thermal Free Energies -1389.199573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 5.7891 -0.0752 5.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1751 -142.1254 -122.1908 -2.3810 -0.0300 1.6442

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