GENERAL INFO

Title: 000223755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131560
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: -1466.01032378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7783 3.4304 -0.0043 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3152 -156.0468 -149.4987 2.2260 3.6108 -0.7283

JOB |

Energies

Energy Value Units
SCF Done: -1466.01031737 Eh
Zero-point correction 0.312714 Eh
Thermal correction to Energy 0.333641 Eh
Thermal correction to Enthalpy 0.334585 Eh
Thermal correction to Gibbs Free Energy 0.260532 Eh
Sum of electronic and zero-point Energies -1465.697604 Eh
Sum of electronic and thermal Energies -1465.676676 Eh
Sum of electronic and thermal Enthalpies -1465.675732 Eh
Sum of electronic and thermal Free Energies -1465.749785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8088 -3.3874 0.0405 5.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5625 -154.3214 -149.6497 -2.9855 -3.1386 -0.9671

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