GENERAL INFO

Title: 000149871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: -2088.40519041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9083 1.6049 -2.8843 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9704 -197.4603 -195.7407 5.0814 14.4920 -6.4351

JOB |

Energies

Energy Value Units
SCF Done: -2088.40510583 Eh
Zero-point correction 0.446812 Eh
Thermal correction to Energy 0.474762 Eh
Thermal correction to Enthalpy 0.475706 Eh
Thermal correction to Gibbs Free Energy 0.381053 Eh
Sum of electronic and zero-point Energies -2087.958294 Eh
Sum of electronic and thermal Energies -2087.930344 Eh
Sum of electronic and thermal Enthalpies -2087.929400 Eh
Sum of electronic and thermal Free Energies -2088.024053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0216 -2.9301 1.3633 3.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1940 -191.7696 -197.7586 -14.5387 -4.9586 -4.8593

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