GENERAL INFO

Title: 000207712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 N 4
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: -1953.35054441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -1.7693 0.0082 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8586 -169.8232 -171.1171 -0.1462 -23.6780 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1953.35051123 Eh
Zero-point correction 0.435214 Eh
Thermal correction to Energy 0.460169 Eh
Thermal correction to Enthalpy 0.461113 Eh
Thermal correction to Gibbs Free Energy 0.376482 Eh
Sum of electronic and zero-point Energies -1952.915298 Eh
Sum of electronic and thermal Energies -1952.890342 Eh
Sum of electronic and thermal Enthalpies -1952.889398 Eh
Sum of electronic and thermal Free Energies -1952.974029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 1.7685 -0.0174 1.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5072 -169.3920 -167.4645 0.2154 16.8895 0.0322

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