GENERAL INFO

Title: 000227163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl4N2
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: -2762.80125278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0848 0.0000 0.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7148 -211.1473 -190.7524 0.0001 1.5963 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2762.80125364 Eh
Zero-point correction 0.405939 Eh
Thermal correction to Energy 0.433397 Eh
Thermal correction to Enthalpy 0.434341 Eh
Thermal correction to Gibbs Free Energy 0.341801 Eh
Sum of electronic and zero-point Energies -2762.395315 Eh
Sum of electronic and thermal Energies -2762.367856 Eh
Sum of electronic and thermal Enthalpies -2762.366912 Eh
Sum of electronic and thermal Free Energies -2762.459453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0848 0.0000 0.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7220 -211.1642 -190.7450 -0.0001 -1.5447 0.0007

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