GENERAL INFO

Title: 000285052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O2
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: -1314.23056590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3945 -0.4248 0.4771 1.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6702 -112.4469 -124.5687 2.6600 2.1705 -5.6955

JOB |

Energies

Energy Value Units
SCF Done: -1314.23053844 Eh
Zero-point correction 0.234820 Eh
Thermal correction to Energy 0.252885 Eh
Thermal correction to Enthalpy 0.253830 Eh
Thermal correction to Gibbs Free Energy 0.185887 Eh
Sum of electronic and zero-point Energies -1313.995718 Eh
Sum of electronic and thermal Energies -1313.977653 Eh
Sum of electronic and thermal Enthalpies -1313.976709 Eh
Sum of electronic and thermal Free Energies -1314.044651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4267 -0.4598 -0.3254 1.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1510 -110.1598 -127.0519 -0.0290 1.8064 -0.0716

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