GENERAL INFO

Title: 000003505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 2 N 3 O 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: -2047.43964093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3287 2.9987 2.2773 6.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7865 -175.2877 -173.0503 19.9028 -1.6005 -8.1413

JOB |

Energies

Energy Value Units
SCF Done: -2047.43958146 Eh
Zero-point correction 0.417978 Eh
Thermal correction to Energy 0.444573 Eh
Thermal correction to Enthalpy 0.445517 Eh
Thermal correction to Gibbs Free Energy 0.356020 Eh
Sum of electronic and zero-point Energies -2047.021603 Eh
Sum of electronic and thermal Energies -2046.995009 Eh
Sum of electronic and thermal Enthalpies -2046.994064 Eh
Sum of electronic and thermal Free Energies -2047.083561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9918 3.3809 -2.4936 6.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6661 -172.9127 -173.6974 -18.2320 -0.6996 8.2745

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