GENERAL INFO

Title: 000222263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN5
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: -1313.79961727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1772 -4.0239 -0.1957 5.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7215 -132.5114 -134.6256 11.8380 0.3815 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -1313.79963593 Eh
Zero-point correction 0.288533 Eh
Thermal correction to Energy 0.307496 Eh
Thermal correction to Enthalpy 0.308440 Eh
Thermal correction to Gibbs Free Energy 0.240945 Eh
Sum of electronic and zero-point Energies -1313.511103 Eh
Sum of electronic and thermal Energies -1313.492140 Eh
Sum of electronic and thermal Enthalpies -1313.491196 Eh
Sum of electronic and thermal Free Energies -1313.558691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0948 -4.0924 0.0128 5.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7097 -130.0628 -134.6164 -12.1713 -0.0089 0.0330

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