GENERAL INFO

Title: 000280589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O2
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: -1336.33953579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1024 -1.8314 0.4230 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9098 -130.4508 -129.5516 20.2121 4.5475 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -1336.33952806 Eh
Zero-point correction 0.255390 Eh
Thermal correction to Energy 0.273522 Eh
Thermal correction to Enthalpy 0.274467 Eh
Thermal correction to Gibbs Free Energy 0.207505 Eh
Sum of electronic and zero-point Energies -1336.084138 Eh
Sum of electronic and thermal Energies -1336.066006 Eh
Sum of electronic and thermal Enthalpies -1336.065061 Eh
Sum of electronic and thermal Free Energies -1336.132023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1729 1.2889 -1.0733 5.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9917 -125.2704 -127.9888 -18.6583 -6.4407 2.7191

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