GENERAL INFO

Title: 000229250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN4O2
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: -1408.85990121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6092 1.7915 6.8441 7.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0012 -119.9497 -149.1182 8.3043 28.6696 -0.3197

JOB |

Energies

Energy Value Units
SCF Done: -1408.85994740 Eh
Zero-point correction 0.284118 Eh
Thermal correction to Energy 0.303568 Eh
Thermal correction to Enthalpy 0.304512 Eh
Thermal correction to Gibbs Free Energy 0.234279 Eh
Sum of electronic and zero-point Energies -1408.575830 Eh
Sum of electronic and thermal Energies -1408.556380 Eh
Sum of electronic and thermal Enthalpies -1408.555435 Eh
Sum of electronic and thermal Free Energies -1408.625668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4392 -6.4488 2.2588 7.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9323 -154.0816 -118.7934 -23.0065 10.9463 1.3517

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