GENERAL INFO

Title: 000159206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 N 2 O 2
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: -1798.07063885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7878 4.1258 0.8124 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5172 -129.5127 -147.6949 -28.3027 -5.5740 3.4934

JOB |

Energies

Energy Value Units
SCF Done: -1798.07064493 Eh
Zero-point correction 0.288373 Eh
Thermal correction to Energy 0.310270 Eh
Thermal correction to Enthalpy 0.311214 Eh
Thermal correction to Gibbs Free Energy 0.233665 Eh
Sum of electronic and zero-point Energies -1797.782272 Eh
Sum of electronic and thermal Energies -1797.760375 Eh
Sum of electronic and thermal Enthalpies -1797.759430 Eh
Sum of electronic and thermal Free Energies -1797.836980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8698 -4.1690 0.0640 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4746 -129.7009 -148.3450 -31.4202 0.2503 -0.0040

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