GENERAL INFO

Title: 000256198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl2N3
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: -1472.27514610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7965 -1.5974 2.1645 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0066 -110.5852 -105.5908 -10.1819 5.7444 -5.8070

JOB |

Energies

Energy Value Units
SCF Done: -1472.27508293 Eh
Zero-point correction 0.217667 Eh
Thermal correction to Energy 0.233045 Eh
Thermal correction to Enthalpy 0.233989 Eh
Thermal correction to Gibbs Free Energy 0.170481 Eh
Sum of electronic and zero-point Energies -1472.057416 Eh
Sum of electronic and thermal Energies -1472.042038 Eh
Sum of electronic and thermal Enthalpies -1472.041094 Eh
Sum of electronic and thermal Free Energies -1472.104602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6888 -1.2766 2.4454 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5890 -111.9176 -103.1193 -8.6267 6.6503 -5.4238

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