GENERAL INFO

Title: 000272539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O2
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: -1566.08568408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6301 -2.0576 -1.9085 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0469 -101.2607 -108.7710 -1.6961 -4.9324 -4.1098

JOB |

Energies

Energy Value Units
SCF Done: -1566.08566976 Eh
Zero-point correction 0.186637 Eh
Thermal correction to Energy 0.201870 Eh
Thermal correction to Enthalpy 0.202814 Eh
Thermal correction to Gibbs Free Energy 0.143707 Eh
Sum of electronic and zero-point Energies -1565.899033 Eh
Sum of electronic and thermal Energies -1565.883800 Eh
Sum of electronic and thermal Enthalpies -1565.882855 Eh
Sum of electronic and thermal Free Energies -1565.941963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5999 1.8462 -2.1374 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1383 -99.7603 -109.5526 -2.0031 5.6001 2.7656

Report data Creative Commons License
This HTML file Creative Commons License