GENERAL INFO

Title: 000081556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 2 N 6
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: -1868.92046725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.8341 0.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3038 -178.9176 -154.1028 -1.6341 -0.0028 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -1868.92035764 Eh
Zero-point correction 0.350566 Eh
Thermal correction to Energy 0.371994 Eh
Thermal correction to Enthalpy 0.372938 Eh
Thermal correction to Gibbs Free Energy 0.297070 Eh
Sum of electronic and zero-point Energies -1868.569791 Eh
Sum of electronic and thermal Energies -1868.548364 Eh
Sum of electronic and thermal Enthalpies -1868.547420 Eh
Sum of electronic and thermal Free Energies -1868.623288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0006 0.8339 0.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6761 -178.5562 -153.7175 -5.0803 -0.0006 0.0032

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