GENERAL INFO

Title: 000216132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25Cl2NO2
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: -2015.10743856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 0.9643 0.8458 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2541 -182.8616 -182.0636 11.7992 -12.7567 -6.8798

JOB |

Energies

Energy Value Units
SCF Done: -2015.10745119 Eh
Zero-point correction 0.425478 Eh
Thermal correction to Energy 0.452137 Eh
Thermal correction to Enthalpy 0.453082 Eh
Thermal correction to Gibbs Free Energy 0.362233 Eh
Sum of electronic and zero-point Energies -2014.681974 Eh
Sum of electronic and thermal Energies -2014.655314 Eh
Sum of electronic and thermal Enthalpies -2014.654370 Eh
Sum of electronic and thermal Free Energies -2014.745218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6525 -1.3608 0.3184 1.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7158 -185.7714 -174.5004 6.0719 14.8339 7.2178

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