GENERAL INFO

Title: 000077141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1764.28913645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4712 1.0797 -3.0575 3.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5161 -157.6505 -141.6467 0.1030 -1.3992 3.1728

JOB |

Energies

Energy Value Units
SCF Done: -1764.28919138 Eh
Zero-point correction 0.342285 Eh
Thermal correction to Energy 0.364156 Eh
Thermal correction to Enthalpy 0.365100 Eh
Thermal correction to Gibbs Free Energy 0.287992 Eh
Sum of electronic and zero-point Energies -1763.946906 Eh
Sum of electronic and thermal Energies -1763.925035 Eh
Sum of electronic and thermal Enthalpies -1763.924091 Eh
Sum of electronic and thermal Free Energies -1764.001199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6792 1.4979 2.8338 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5918 -157.8712 -139.7421 -0.3050 -0.5205 0.1042

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