GENERAL INFO

Title: 000253392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O
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: -1840.68521475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4186 0.3132 4.1347 5.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8931 -169.6690 -144.3853 -3.5378 -4.8051 12.3773

JOB |

Energies

Energy Value Units
SCF Done: -1840.68522784 Eh
Zero-point correction 0.369428 Eh
Thermal correction to Energy 0.394199 Eh
Thermal correction to Enthalpy 0.395143 Eh
Thermal correction to Gibbs Free Energy 0.308818 Eh
Sum of electronic and zero-point Energies -1840.315800 Eh
Sum of electronic and thermal Energies -1840.291029 Eh
Sum of electronic and thermal Enthalpies -1840.290085 Eh
Sum of electronic and thermal Free Energies -1840.376409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4508 -0.4186 4.0981 5.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0772 -169.5759 -143.7410 -4.3099 7.1314 -12.5405

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