GENERAL INFO

Title: 000270392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3O2
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: -1239.28025468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9321 0.1486 -1.0319 10.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4380 -114.5542 -108.8147 4.8156 0.7446 1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1239.28017105 Eh
Zero-point correction 0.248319 Eh
Thermal correction to Energy 0.264844 Eh
Thermal correction to Enthalpy 0.265788 Eh
Thermal correction to Gibbs Free Energy 0.201741 Eh
Sum of electronic and zero-point Energies -1239.031852 Eh
Sum of electronic and thermal Energies -1239.015327 Eh
Sum of electronic and thermal Enthalpies -1239.014383 Eh
Sum of electronic and thermal Free Energies -1239.078430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8310 -1.8073 -0.0877 10.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6080 -111.0608 -111.0319 2.6265 -4.2560 2.7053

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