GENERAL INFO

Title: 000286263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl3N4
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: -2410.36412016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0424 0.4152 -0.1232 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1025 -204.6567 -181.8033 1.4958 -1.7726 8.0361

JOB |

Energies

Energy Value Units
SCF Done: -2410.36406027 Eh
Zero-point correction 0.376852 Eh
Thermal correction to Energy 0.403991 Eh
Thermal correction to Enthalpy 0.404935 Eh
Thermal correction to Gibbs Free Energy 0.314237 Eh
Sum of electronic and zero-point Energies -2409.987208 Eh
Sum of electronic and thermal Energies -2409.960070 Eh
Sum of electronic and thermal Enthalpies -2409.959125 Eh
Sum of electronic and thermal Free Energies -2410.049823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0112 -0.5820 -0.1863 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1367 -202.7610 -183.6243 -2.4098 -0.2034 -10.1795

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