GENERAL INFO

Title: 000258577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl2N6
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: -1828.48272843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4106 6.9240 -1.6974 7.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0114 -156.1131 -150.3544 -26.2748 6.9009 -2.7575

JOB |

Energies

Energy Value Units
SCF Done: -1828.48273452 Eh
Zero-point correction 0.299000 Eh
Thermal correction to Energy 0.320418 Eh
Thermal correction to Enthalpy 0.321362 Eh
Thermal correction to Gibbs Free Energy 0.244899 Eh
Sum of electronic and zero-point Energies -1828.183734 Eh
Sum of electronic and thermal Energies -1828.162317 Eh
Sum of electronic and thermal Enthalpies -1828.161373 Eh
Sum of electronic and thermal Free Energies -1828.237835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3515 6.9367 1.7620 7.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5581 -157.7606 -149.9467 31.6596 8.2717 3.0898

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