GENERAL INFO

Title: 000294119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O
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: -1492.22952124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 -0.5980 -0.5760 0.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0175 -100.1408 -108.2714 5.8927 5.3904 -3.4722

JOB |

Energies

Energy Value Units
SCF Done: -1492.22945701 Eh
Zero-point correction 0.206526 Eh
Thermal correction to Energy 0.221977 Eh
Thermal correction to Enthalpy 0.222921 Eh
Thermal correction to Gibbs Free Energy 0.161029 Eh
Sum of electronic and zero-point Energies -1492.022931 Eh
Sum of electronic and thermal Energies -1492.007480 Eh
Sum of electronic and thermal Enthalpies -1492.006536 Eh
Sum of electronic and thermal Free Energies -1492.068428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2708 -0.3102 -0.7476 0.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7754 -98.3848 -108.5443 3.4867 8.7318 1.3792

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