GENERAL INFO

Title: 000190010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 2 N 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: -1496.72516745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 -1.8784 1.4788 2.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2355 -113.8638 -108.3355 -3.9716 4.1108 0.8313

JOB |

Energies

Energy Value Units
SCF Done: -1496.72515835 Eh
Zero-point correction 0.281189 Eh
Thermal correction to Energy 0.298243 Eh
Thermal correction to Enthalpy 0.299187 Eh
Thermal correction to Gibbs Free Energy 0.231999 Eh
Sum of electronic and zero-point Energies -1496.443969 Eh
Sum of electronic and thermal Energies -1496.426915 Eh
Sum of electronic and thermal Enthalpies -1496.425971 Eh
Sum of electronic and thermal Free Energies -1496.493159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6741 2.1285 -1.2023 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7609 -112.0517 -107.9087 3.3832 -0.0553 -0.9835

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