GENERAL INFO

Title: 000280450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl2N6O3
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: -2093.12927206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8404 2.0776 -1.2143 5.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0699 -160.8317 -173.7312 -2.4633 9.3377 3.4886

JOB |

Energies

Energy Value Units
SCF Done: -2093.12923820 Eh
Zero-point correction 0.336249 Eh
Thermal correction to Energy 0.361739 Eh
Thermal correction to Enthalpy 0.362683 Eh
Thermal correction to Gibbs Free Energy 0.278174 Eh
Sum of electronic and zero-point Energies -2092.792989 Eh
Sum of electronic and thermal Energies -2092.767499 Eh
Sum of electronic and thermal Enthalpies -2092.766555 Eh
Sum of electronic and thermal Free Energies -2092.851065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8247 -1.5951 -1.8436 5.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6582 -159.9684 -173.9581 -1.3882 -10.0275 -1.3603

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