GENERAL INFO

Title: 000268080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164685
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: -1492.21920936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4327 -3.1750 0.2829 6.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8993 -99.0086 -105.4662 10.0123 -0.2015 -1.9993

JOB |

Energies

Energy Value Units
SCF Done: -1492.21915920 Eh
Zero-point correction 0.205905 Eh
Thermal correction to Energy 0.221724 Eh
Thermal correction to Enthalpy 0.222668 Eh
Thermal correction to Gibbs Free Energy 0.159287 Eh
Sum of electronic and zero-point Energies -1492.013254 Eh
Sum of electronic and thermal Energies -1491.997435 Eh
Sum of electronic and thermal Enthalpies -1491.996491 Eh
Sum of electronic and thermal Free Energies -1492.059872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4180 3.1685 -0.5284 6.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2156 -99.8489 -105.1429 -11.0891 1.2536 -2.5109

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