GENERAL INFO

Title: 000250879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32Cl2N2
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: -1961.74913051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -3.1916 1.9272 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9196 -188.2113 -180.0381 -7.4829 1.4305 6.7916

JOB |

Energies

Energy Value Units
SCF Done: -1961.74902764 Eh
Zero-point correction 0.505597 Eh
Thermal correction to Energy 0.534419 Eh
Thermal correction to Enthalpy 0.535363 Eh
Thermal correction to Gibbs Free Energy 0.439733 Eh
Sum of electronic and zero-point Energies -1961.243431 Eh
Sum of electronic and thermal Energies -1961.214609 Eh
Sum of electronic and thermal Enthalpies -1961.213665 Eh
Sum of electronic and thermal Free Energies -1961.309295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8255 -3.3581 1.6659 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1208 -188.1649 -178.5190 -7.5544 0.6086 5.2490

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