GENERAL INFO

Title: 000119094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 5
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: -1427.91457773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 4.9253 -1.2445 5.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9317 -170.1809 -140.1358 18.9098 -1.1562 -7.1303

JOB |

Energies

Energy Value Units
SCF Done: -1427.91455580 Eh
Zero-point correction 0.307012 Eh
Thermal correction to Energy 0.327189 Eh
Thermal correction to Enthalpy 0.328133 Eh
Thermal correction to Gibbs Free Energy 0.257492 Eh
Sum of electronic and zero-point Energies -1427.607544 Eh
Sum of electronic and thermal Energies -1427.587367 Eh
Sum of electronic and thermal Enthalpies -1427.586422 Eh
Sum of electronic and thermal Free Energies -1427.657064 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 4.7750 1.7342 5.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4229 -173.3397 -139.0395 -19.2219 -2.6213 3.2826

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