GENERAL INFO

Title: 000260359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2N2O
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: -1607.47262510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9329 -3.8877 -4.3575 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8857 -119.2775 -118.9126 6.8021 -1.8258 6.5638

JOB |

Energies

Energy Value Units
SCF Done: -1607.47258861 Eh
Zero-point correction 0.241800 Eh
Thermal correction to Energy 0.260334 Eh
Thermal correction to Enthalpy 0.261278 Eh
Thermal correction to Gibbs Free Energy 0.190723 Eh
Sum of electronic and zero-point Energies -1607.230789 Eh
Sum of electronic and thermal Energies -1607.212254 Eh
Sum of electronic and thermal Enthalpies -1607.211310 Eh
Sum of electronic and thermal Free Energies -1607.281865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3366 1.4611 -4.9569 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2554 -119.2574 -116.0299 6.2102 3.0235 -6.8076

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