GENERAL INFO

Title: 000254762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl2N2O2
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: -1800.47821885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 2.1876 0.0010 2.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8534 -157.8686 -144.3813 0.0033 19.5605 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -1800.47823143 Eh
Zero-point correction 0.337065 Eh
Thermal correction to Energy 0.359152 Eh
Thermal correction to Enthalpy 0.360096 Eh
Thermal correction to Gibbs Free Energy 0.280377 Eh
Sum of electronic and zero-point Energies -1800.141166 Eh
Sum of electronic and thermal Energies -1800.119080 Eh
Sum of electronic and thermal Enthalpies -1800.118136 Eh
Sum of electronic and thermal Free Energies -1800.197854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.1877 0.0007 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5859 -160.2523 -143.6484 0.0011 -19.0446 -0.0013

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