GENERAL INFO

Title: 000045037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 2 O 1
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: -1490.99667233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3507 0.7682 -0.4918 2.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0377 -101.5465 -104.2485 -8.6664 0.2028 0.2385

JOB |

Energies

Energy Value Units
SCF Done: -1490.99667134 Eh
Zero-point correction 0.183904 Eh
Thermal correction to Energy 0.198447 Eh
Thermal correction to Enthalpy 0.199391 Eh
Thermal correction to Gibbs Free Energy 0.140397 Eh
Sum of electronic and zero-point Energies -1490.812767 Eh
Sum of electronic and thermal Energies -1490.798224 Eh
Sum of electronic and thermal Enthalpies -1490.797280 Eh
Sum of electronic and thermal Free Energies -1490.856274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3605 0.7545 0.4650 2.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9850 -101.9337 -104.2945 8.6746 -0.1379 -0.4204

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