GENERAL INFO

Title: 000295177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3
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: -1373.43061215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0800 -1.9480 2.8728 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0196 -132.1171 -128.2356 10.3029 -17.8990 -3.3966

JOB |

Energies

Energy Value Units
SCF Done: -1373.43059820 Eh
Zero-point correction 0.252168 Eh
Thermal correction to Energy 0.270748 Eh
Thermal correction to Enthalpy 0.271693 Eh
Thermal correction to Gibbs Free Energy 0.201976 Eh
Sum of electronic and zero-point Energies -1373.178430 Eh
Sum of electronic and thermal Energies -1373.159850 Eh
Sum of electronic and thermal Enthalpies -1373.158906 Eh
Sum of electronic and thermal Free Energies -1373.228622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -3.4690 0.1509 3.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2863 -125.9285 -134.1061 -20.5698 0.8334 -0.2366

Report data Creative Commons License
This HTML file Creative Commons License