GENERAL INFO

Title: 000293517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190508
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: -1492.23322621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0740 -4.2438 -0.2173 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9813 -102.0932 -105.4898 15.4327 -3.9696 2.3792

JOB |

Energies

Energy Value Units
SCF Done: -1492.23325191 Eh
Zero-point correction 0.206545 Eh
Thermal correction to Energy 0.222088 Eh
Thermal correction to Enthalpy 0.223032 Eh
Thermal correction to Gibbs Free Energy 0.160999 Eh
Sum of electronic and zero-point Energies -1492.026707 Eh
Sum of electronic and thermal Energies -1492.011164 Eh
Sum of electronic and thermal Enthalpies -1492.010220 Eh
Sum of electronic and thermal Free Energies -1492.072253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7256 3.8308 0.5043 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2867 -96.4827 -105.1292 -15.6051 3.2428 1.9086

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