GENERAL INFO

Title: 000278831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN3
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: -1124.76122472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7267 0.2463 0.4799 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5782 -111.5520 -95.2173 4.3340 10.5953 4.9888

JOB |

Energies

Energy Value Units
SCF Done: -1124.76122229 Eh
Zero-point correction 0.202538 Eh
Thermal correction to Energy 0.216193 Eh
Thermal correction to Enthalpy 0.217137 Eh
Thermal correction to Gibbs Free Energy 0.161545 Eh
Sum of electronic and zero-point Energies -1124.558684 Eh
Sum of electronic and thermal Energies -1124.545030 Eh
Sum of electronic and thermal Enthalpies -1124.544085 Eh
Sum of electronic and thermal Free Energies -1124.599677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6924 -0.6861 0.0746 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9122 -92.0117 -113.0288 -13.0332 0.1345 -0.0639

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