GENERAL INFO

Title: 000256872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2
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: -1764.32401267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 -0.1394 1.3913 2.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0670 -156.2985 -156.6977 -1.4239 -1.9057 -9.6351

JOB |

Energies

Energy Value Units
SCF Done: -1764.32398281 Eh
Zero-point correction 0.345564 Eh
Thermal correction to Energy 0.366878 Eh
Thermal correction to Enthalpy 0.367823 Eh
Thermal correction to Gibbs Free Energy 0.291802 Eh
Sum of electronic and zero-point Energies -1763.978419 Eh
Sum of electronic and thermal Energies -1763.957104 Eh
Sum of electronic and thermal Enthalpies -1763.956160 Eh
Sum of electronic and thermal Free Energies -1764.032181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8094 1.0596 0.8665 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4138 -165.1675 -148.1262 -1.8540 -0.6689 4.7086

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