GENERAL INFO

Title: 000019432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 4
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: -1102.58439875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7962 -3.1043 -1.1987 6.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8648 -95.0680 -111.9260 -14.5728 0.5703 -4.5923

JOB |

Energies

Energy Value Units
SCF Done: -1102.58440206 Eh
Zero-point correction 0.177499 Eh
Thermal correction to Energy 0.192955 Eh
Thermal correction to Enthalpy 0.193899 Eh
Thermal correction to Gibbs Free Energy 0.130867 Eh
Sum of electronic and zero-point Energies -1102.406903 Eh
Sum of electronic and thermal Energies -1102.391447 Eh
Sum of electronic and thermal Enthalpies -1102.390503 Eh
Sum of electronic and thermal Free Energies -1102.453535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8959 -1.6571 -2.6766 6.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8184 -100.0246 -106.9944 -9.2999 -11.9427 8.7779

Report data Creative Commons License
This HTML file Creative Commons License