GENERAL INFO

Title: 000272464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2O2
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: -1685.02804058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 1.6425 -0.9859 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3892 -141.1985 -127.6185 0.9420 12.0709 0.4648

JOB |

Energies

Energy Value Units
SCF Done: -1685.02791924 Eh
Zero-point correction 0.294895 Eh
Thermal correction to Energy 0.315404 Eh
Thermal correction to Enthalpy 0.316348 Eh
Thermal correction to Gibbs Free Energy 0.241219 Eh
Sum of electronic and zero-point Energies -1684.733024 Eh
Sum of electronic and thermal Energies -1684.712515 Eh
Sum of electronic and thermal Enthalpies -1684.711571 Eh
Sum of electronic and thermal Free Energies -1684.786700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2776 -1.7822 -0.6977 1.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9750 -141.0411 -127.6100 -1.9515 -12.3348 1.7176

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