GENERAL INFO

Title: 000148276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 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: -1858.85845731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8860 -0.8852 5.3053 5.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2003 -153.8651 -161.4584 3.8497 -7.0527 -9.6627

JOB |

Energies

Energy Value Units
SCF Done: -1858.85846041 Eh
Zero-point correction 0.389750 Eh
Thermal correction to Energy 0.413735 Eh
Thermal correction to Enthalpy 0.414679 Eh
Thermal correction to Gibbs Free Energy 0.330921 Eh
Sum of electronic and zero-point Energies -1858.468711 Eh
Sum of electronic and thermal Energies -1858.444726 Eh
Sum of electronic and thermal Enthalpies -1858.443781 Eh
Sum of electronic and thermal Free Energies -1858.527540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7013 -1.4007 -5.2567 5.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1420 -153.3904 -160.4688 3.2253 -2.7773 10.0690

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