GENERAL INFO

Title: 000078217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 3 N 3
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: -2356.30921597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7675 -3.7435 2.2029 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7147 -182.8144 -186.0619 -10.4454 0.8841 -3.4691

JOB |

Energies

Energy Value Units
SCF Done: -2356.30926744 Eh
Zero-point correction 0.386229 Eh
Thermal correction to Energy 0.412224 Eh
Thermal correction to Enthalpy 0.413168 Eh
Thermal correction to Gibbs Free Energy 0.324068 Eh
Sum of electronic and zero-point Energies -2355.923038 Eh
Sum of electronic and thermal Energies -2355.897044 Eh
Sum of electronic and thermal Enthalpies -2355.896100 Eh
Sum of electronic and thermal Free Energies -2355.985200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6978 -3.6677 -2.4936 7.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8898 -180.8360 -185.2440 10.2127 2.4631 4.6805

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