GENERAL INFO

Title: 000259857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31Cl2NO2
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: -2018.71611570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 3.3107 2.6036 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7014 -200.0210 -183.6900 -23.1950 12.6677 6.7983

JOB |

Energies

Energy Value Units
SCF Done: -2018.71616691 Eh
Zero-point correction 0.494172 Eh
Thermal correction to Energy 0.522606 Eh
Thermal correction to Enthalpy 0.523550 Eh
Thermal correction to Gibbs Free Energy 0.431602 Eh
Sum of electronic and zero-point Energies -2018.221995 Eh
Sum of electronic and thermal Energies -2018.193561 Eh
Sum of electronic and thermal Enthalpies -2018.192617 Eh
Sum of electronic and thermal Free Energies -2018.284565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -2.8198 -3.0982 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9017 -199.5107 -180.1570 26.3545 -5.1121 1.8754

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