GENERAL INFO

Title: 000219871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClN5
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: -1466.02980121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 -2.7942 0.3654 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4076 -138.2198 -159.5777 18.2825 -1.4515 -0.8871

JOB |

Energies

Energy Value Units
SCF Done: -1466.02977654 Eh
Zero-point correction 0.313392 Eh
Thermal correction to Energy 0.334334 Eh
Thermal correction to Enthalpy 0.335279 Eh
Thermal correction to Gibbs Free Energy 0.261270 Eh
Sum of electronic and zero-point Energies -1465.716384 Eh
Sum of electronic and thermal Energies -1465.695442 Eh
Sum of electronic and thermal Enthalpies -1465.694498 Eh
Sum of electronic and thermal Free Energies -1465.768507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 -2.8128 0.3505 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0247 -134.7343 -159.5026 16.7429 -1.3111 -1.3251

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