GENERAL INFO

Title: 000248218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N2O2
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: -1761.23115878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0270 2.7149 -0.3446 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6956 -121.0812 -138.8179 4.8315 2.2089 -5.3855

JOB |

Energies

Energy Value Units
SCF Done: -1761.23110028 Eh
Zero-point correction 0.307636 Eh
Thermal correction to Energy 0.329039 Eh
Thermal correction to Enthalpy 0.329984 Eh
Thermal correction to Gibbs Free Energy 0.254268 Eh
Sum of electronic and zero-point Energies -1760.923464 Eh
Sum of electronic and thermal Energies -1760.902061 Eh
Sum of electronic and thermal Enthalpies -1760.901117 Eh
Sum of electronic and thermal Free Energies -1760.976832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1328 -2.6558 -0.4554 2.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0247 -119.4091 -138.3543 3.9315 -1.7514 6.0248

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