GENERAL INFO

Title: 000291688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN3O2
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: -1197.73943655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7749 4.3714 1.7532 7.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3405 -107.2686 -103.4242 -23.8118 -9.5760 1.5018

JOB |

Energies

Energy Value Units
SCF Done: -1197.73943483 Eh
Zero-point correction 0.175358 Eh
Thermal correction to Energy 0.189867 Eh
Thermal correction to Enthalpy 0.190811 Eh
Thermal correction to Gibbs Free Energy 0.131768 Eh
Sum of electronic and zero-point Energies -1197.564077 Eh
Sum of electronic and thermal Energies -1197.549568 Eh
Sum of electronic and thermal Enthalpies -1197.548624 Eh
Sum of electronic and thermal Free Energies -1197.607667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0802 -4.2564 0.6695 7.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0807 -99.9508 -105.8044 23.9996 -4.2708 3.8062

Report data Creative Commons License
This HTML file Creative Commons License