GENERAL INFO

Title: 000280588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176512
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: -1336.33972134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7703 -2.4294 -1.3461 4.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8600 -131.3123 -129.5517 9.0694 14.2441 -5.0158

JOB |

Energies

Energy Value Units
SCF Done: -1336.33974184 Eh
Zero-point correction 0.255312 Eh
Thermal correction to Energy 0.273457 Eh
Thermal correction to Enthalpy 0.274402 Eh
Thermal correction to Gibbs Free Energy 0.207317 Eh
Sum of electronic and zero-point Energies -1336.084430 Eh
Sum of electronic and thermal Energies -1336.066284 Eh
Sum of electronic and thermal Enthalpies -1336.065340 Eh
Sum of electronic and thermal Free Energies -1336.132425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7626 -2.3804 -1.4498 4.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1411 -132.0872 -125.3557 -16.3699 3.4696 -3.8910

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