GENERAL INFO

Title: 000264710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N5
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: -1812.44502441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8709 -2.2526 2.6647 6.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9204 -153.8361 -146.6035 -5.3609 8.2286 -8.7617

JOB |

Energies

Energy Value Units
SCF Done: -1812.44503728 Eh
Zero-point correction 0.309148 Eh
Thermal correction to Energy 0.330774 Eh
Thermal correction to Enthalpy 0.331718 Eh
Thermal correction to Gibbs Free Energy 0.254112 Eh
Sum of electronic and zero-point Energies -1812.135890 Eh
Sum of electronic and thermal Energies -1812.114263 Eh
Sum of electronic and thermal Enthalpies -1812.113319 Eh
Sum of electronic and thermal Free Energies -1812.190926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9121 2.3600 -2.4736 6.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4262 -153.4866 -146.8298 4.3186 -6.1477 -9.0101

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