GENERAL INFO

Title: 000295212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1703.54209400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6274 3.0923 -1.1835 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6704 -127.8211 -132.1310 0.4587 -4.6521 -6.0186

JOB |

Energies

Energy Value Units
SCF Done: -1703.54206640 Eh
Zero-point correction 0.244681 Eh
Thermal correction to Energy 0.263287 Eh
Thermal correction to Enthalpy 0.264232 Eh
Thermal correction to Gibbs Free Energy 0.194544 Eh
Sum of electronic and zero-point Energies -1703.297386 Eh
Sum of electronic and thermal Energies -1703.278779 Eh
Sum of electronic and thermal Enthalpies -1703.277835 Eh
Sum of electronic and thermal Free Energies -1703.347522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0054 0.7638 3.0013 3.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5902 -135.8454 -123.4534 3.5769 1.0286 -0.3357

Report data Creative Commons License
This HTML file Creative Commons License