GENERAL INFO

Title: 000166553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4 O 2
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: -1369.60122586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9747 -3.6572 -0.1597 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7959 -112.9952 -124.7342 0.3856 -0.8070 4.7513

JOB |

Energies

Energy Value Units
SCF Done: -1369.60119947 Eh
Zero-point correction 0.254362 Eh
Thermal correction to Energy 0.272846 Eh
Thermal correction to Enthalpy 0.273790 Eh
Thermal correction to Gibbs Free Energy 0.205991 Eh
Sum of electronic and zero-point Energies -1369.346838 Eh
Sum of electronic and thermal Energies -1369.328354 Eh
Sum of electronic and thermal Enthalpies -1369.327410 Eh
Sum of electronic and thermal Free Energies -1369.395209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1530 3.5434 0.3256 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7570 -112.5487 -124.3204 2.3257 0.9090 5.2015

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