GENERAL INFO

Title: 000224816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28Cl3N3
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: -2474.03212764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0264 -4.0321 -1.9250 9.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3558 -204.9462 -196.6852 -6.3200 1.2352 0.3014

JOB |

Energies

Energy Value Units
SCF Done: -2474.03199526 Eh
Zero-point correction 0.465957 Eh
Thermal correction to Energy 0.495134 Eh
Thermal correction to Enthalpy 0.496078 Eh
Thermal correction to Gibbs Free Energy 0.401711 Eh
Sum of electronic and zero-point Energies -2473.566038 Eh
Sum of electronic and thermal Energies -2473.536861 Eh
Sum of electronic and thermal Enthalpies -2473.535917 Eh
Sum of electronic and thermal Free Energies -2473.630284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4979 -2.7957 2.0850 9.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3640 -204.8176 -196.5379 12.3739 1.3750 -1.8288

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