GENERAL INFO

Title: 000222261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN6
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: -1212.04219594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8474 -2.8707 -0.1809 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4671 -109.7498 -112.9838 8.8825 0.5684 0.1347

JOB |

Energies

Energy Value Units
SCF Done: -1212.04218634 Eh
Zero-point correction 0.194670 Eh
Thermal correction to Energy 0.209551 Eh
Thermal correction to Enthalpy 0.210495 Eh
Thermal correction to Gibbs Free Energy 0.151574 Eh
Sum of electronic and zero-point Energies -1211.847516 Eh
Sum of electronic and thermal Energies -1211.832636 Eh
Sum of electronic and thermal Enthalpies -1211.831692 Eh
Sum of electronic and thermal Free Energies -1211.890613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 -2.9165 0.0026 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8198 -107.9066 -112.9871 8.8690 0.0669 -0.0467

Report data Creative Commons License
This HTML file Creative Commons License