GENERAL INFO

Title: 000248739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3
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: -1009.27414648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 -4.3905 1.5846 5.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0766 -101.2113 -90.5135 12.5262 -0.9896 1.9536

JOB |

Energies

Energy Value Units
SCF Done: -1009.27413655 Eh
Zero-point correction 0.159426 Eh
Thermal correction to Energy 0.170786 Eh
Thermal correction to Enthalpy 0.171730 Eh
Thermal correction to Gibbs Free Energy 0.121425 Eh
Sum of electronic and zero-point Energies -1009.114710 Eh
Sum of electronic and thermal Energies -1009.103351 Eh
Sum of electronic and thermal Enthalpies -1009.102407 Eh
Sum of electronic and thermal Free Energies -1009.152712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6313 -4.9932 1.1298 5.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3766 -93.5814 -90.0471 19.4087 -0.8578 -1.4272

Report data Creative Commons License
This HTML file Creative Commons License