GENERAL INFO

Title: 000173295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 2 N 2
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: -1917.73035280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7244 -1.4205 0.0009 5.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3581 -152.7093 -170.2958 18.6244 -0.0053 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1917.73022642 Eh
Zero-point correction 0.383607 Eh
Thermal correction to Energy 0.409867 Eh
Thermal correction to Enthalpy 0.410811 Eh
Thermal correction to Gibbs Free Energy 0.327603 Eh
Sum of electronic and zero-point Energies -1917.346619 Eh
Sum of electronic and thermal Energies -1917.320359 Eh
Sum of electronic and thermal Enthalpies -1917.319415 Eh
Sum of electronic and thermal Free Energies -1917.402624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8624 0.6408 -0.0004 5.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0714 -148.0224 -170.2937 17.2540 0.0057 -0.0031

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