GENERAL INFO

Title: 000260355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O
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: -1490.97838539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2860 -3.8329 1.0883 4.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6639 -109.2604 -102.7532 -3.0184 -6.0451 0.7041

JOB |

Energies

Energy Value Units
SCF Done: -1490.97838415 Eh
Zero-point correction 0.183171 Eh
Thermal correction to Energy 0.197872 Eh
Thermal correction to Enthalpy 0.198816 Eh
Thermal correction to Gibbs Free Energy 0.138363 Eh
Sum of electronic and zero-point Energies -1490.795213 Eh
Sum of electronic and thermal Energies -1490.780512 Eh
Sum of electronic and thermal Enthalpies -1490.779568 Eh
Sum of electronic and thermal Free Energies -1490.840022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2947 3.8217 1.1094 4.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3215 -110.6773 -102.4470 -1.1649 6.9859 -1.2781

Report data Creative Commons License
This HTML file Creative Commons License