GENERAL INFO

Title: 000253563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21Cl3N4
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: -2486.40782358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7489 2.1713 -6.4389 8.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6033 -201.3076 -187.6526 -10.3975 3.9217 -0.7191

JOB |

Energies

Energy Value Units
SCF Done: -2486.40780844 Eh
Zero-point correction 0.384921 Eh
Thermal correction to Energy 0.413198 Eh
Thermal correction to Enthalpy 0.414142 Eh
Thermal correction to Gibbs Free Energy 0.320673 Eh
Sum of electronic and zero-point Energies -2486.022887 Eh
Sum of electronic and thermal Energies -2485.994610 Eh
Sum of electronic and thermal Enthalpies -2485.993666 Eh
Sum of electronic and thermal Free Energies -2486.087136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9480 -1.3152 -6.5215 8.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5902 -202.6474 -181.7470 -11.7596 -8.0604 0.6252

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