GENERAL INFO

Title: 000090753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 3
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: -1242.42219228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3436 2.8453 2.4804 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9354 -109.4469 -109.5485 1.5896 -0.2336 -0.2851

JOB |

Energies

Energy Value Units
SCF Done: -1242.42223092 Eh
Zero-point correction 0.285926 Eh
Thermal correction to Energy 0.303429 Eh
Thermal correction to Enthalpy 0.304373 Eh
Thermal correction to Gibbs Free Energy 0.237696 Eh
Sum of electronic and zero-point Energies -1242.136304 Eh
Sum of electronic and thermal Energies -1242.118802 Eh
Sum of electronic and thermal Enthalpies -1242.117858 Eh
Sum of electronic and thermal Free Energies -1242.184535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0400 -1.6336 2.5378 5.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7572 -111.2041 -109.4596 -6.9593 2.2261 0.7651

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