GENERAL INFO

Title: 000275001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192465
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: -1492.12086660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3265 0.1338 -0.4041 6.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8283 -105.1366 -93.7671 -0.9576 1.2019 12.7169

JOB |

Energies

Energy Value Units
SCF Done: -1492.12086713 Eh
Zero-point correction 0.206040 Eh
Thermal correction to Energy 0.221026 Eh
Thermal correction to Enthalpy 0.221970 Eh
Thermal correction to Gibbs Free Energy 0.161473 Eh
Sum of electronic and zero-point Energies -1491.914828 Eh
Sum of electronic and thermal Energies -1491.899842 Eh
Sum of electronic and thermal Enthalpies -1491.898897 Eh
Sum of electronic and thermal Free Energies -1491.959394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3353 -0.0950 0.2442 6.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6785 -103.3813 -95.4248 0.0817 0.4333 -13.3191

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