GENERAL INFO

Title: 000268083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2O
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: -1609.97183271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6165 -0.7434 2.8704 6.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7445 -128.1173 -117.2228 3.6850 -4.7047 -0.9223

JOB |

Energies

Energy Value Units
SCF Done: -1609.97190820 Eh
Zero-point correction 0.289541 Eh
Thermal correction to Energy 0.309532 Eh
Thermal correction to Enthalpy 0.310476 Eh
Thermal correction to Gibbs Free Energy 0.236171 Eh
Sum of electronic and zero-point Energies -1609.682367 Eh
Sum of electronic and thermal Energies -1609.662376 Eh
Sum of electronic and thermal Enthalpies -1609.661432 Eh
Sum of electronic and thermal Free Energies -1609.735737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5938 1.3174 -2.7022 6.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5283 -127.7746 -117.7458 -3.9133 5.4251 -2.2282

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