GENERAL INFO

Title: 000285470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179279
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: -1466.04915176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8142 4.1930 0.1741 4.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9901 -155.7507 -154.6518 21.9559 2.0940 -4.3302

JOB |

Energies

Energy Value Units
SCF Done: -1466.04914686 Eh
Zero-point correction 0.312995 Eh
Thermal correction to Energy 0.334236 Eh
Thermal correction to Enthalpy 0.335180 Eh
Thermal correction to Gibbs Free Energy 0.260067 Eh
Sum of electronic and zero-point Energies -1465.736152 Eh
Sum of electronic and thermal Energies -1465.714911 Eh
Sum of electronic and thermal Enthalpies -1465.713967 Eh
Sum of electronic and thermal Free Energies -1465.789080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9738 -4.1228 -0.0815 4.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6998 -152.7422 -154.4609 -22.2559 -1.8154 -4.1502

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