GENERAL INFO

Title: 000215305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN5O2
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: -1500.90992642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3538 2.2076 0.8208 2.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5181 -153.3977 -149.6913 12.8379 -2.1545 5.3272

JOB |

Energies

Energy Value Units
SCF Done: -1500.90987812 Eh
Zero-point correction 0.279843 Eh
Thermal correction to Energy 0.301472 Eh
Thermal correction to Enthalpy 0.302416 Eh
Thermal correction to Gibbs Free Energy 0.223815 Eh
Sum of electronic and zero-point Energies -1500.630035 Eh
Sum of electronic and thermal Energies -1500.608406 Eh
Sum of electronic and thermal Enthalpies -1500.607462 Eh
Sum of electronic and thermal Free Energies -1500.686063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1790 2.3171 0.7858 2.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7587 -155.2507 -149.9170 10.7409 -1.8973 5.5399

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