GENERAL INFO

Title: 000240737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN3O
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: -1122.54760932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9667 -2.4896 -0.4373 4.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6711 -117.8475 -98.2480 -11.8459 -2.1612 0.9375

JOB |

Energies

Energy Value Units
SCF Done: -1122.54765276 Eh
Zero-point correction 0.170571 Eh
Thermal correction to Energy 0.184250 Eh
Thermal correction to Enthalpy 0.185194 Eh
Thermal correction to Gibbs Free Energy 0.128301 Eh
Sum of electronic and zero-point Energies -1122.377082 Eh
Sum of electronic and thermal Energies -1122.363403 Eh
Sum of electronic and thermal Enthalpies -1122.362459 Eh
Sum of electronic and thermal Free Energies -1122.419352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8461 -2.6636 -0.4892 4.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7862 -116.9695 -98.2200 -13.8700 -2.0956 1.3820

Report data Creative Commons License
This HTML file Creative Commons License