GENERAL INFO

Title: 000219770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN5O
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: -1424.57787417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5243 1.1340 0.5752 5.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4524 -132.1427 -138.2124 4.0993 -5.5207 3.8099

JOB |

Energies

Energy Value Units
SCF Done: -1424.57790342 Eh
Zero-point correction 0.255842 Eh
Thermal correction to Energy 0.274445 Eh
Thermal correction to Enthalpy 0.275389 Eh
Thermal correction to Gibbs Free Energy 0.204772 Eh
Sum of electronic and zero-point Energies -1424.322061 Eh
Sum of electronic and thermal Energies -1424.303459 Eh
Sum of electronic and thermal Enthalpies -1424.302515 Eh
Sum of electronic and thermal Free Energies -1424.373131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5360 -1.2186 -0.0369 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5322 -130.9413 -138.7568 -3.4440 5.5808 2.2816

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