GENERAL INFO

Title: 000224183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3O2
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: -1853.27209179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 1.5797 1.0968 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5406 -168.2679 -151.1170 1.0812 1.1295 10.1625

JOB |

Energies

Energy Value Units
SCF Done: -1853.27211633 Eh
Zero-point correction 0.304822 Eh
Thermal correction to Energy 0.327108 Eh
Thermal correction to Enthalpy 0.328052 Eh
Thermal correction to Gibbs Free Energy 0.249706 Eh
Sum of electronic and zero-point Energies -1852.967294 Eh
Sum of electronic and thermal Energies -1852.945009 Eh
Sum of electronic and thermal Enthalpies -1852.944064 Eh
Sum of electronic and thermal Free Energies -1853.022411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8420 1.2710 1.5898 2.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5503 -171.6549 -148.1147 0.7266 4.0831 4.3879

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