GENERAL INFO

Title: 000135167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 Cl 1 N 5 O 1
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: -1547.13368754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9082 0.9679 1.4658 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1735 -158.1331 -162.6740 -44.0448 -15.0254 0.1676

JOB |

Energies

Energy Value Units
SCF Done: -1547.13362637 Eh
Zero-point correction 0.432404 Eh
Thermal correction to Energy 0.456537 Eh
Thermal correction to Enthalpy 0.457482 Eh
Thermal correction to Gibbs Free Energy 0.374297 Eh
Sum of electronic and zero-point Energies -1546.701222 Eh
Sum of electronic and thermal Energies -1546.677089 Eh
Sum of electronic and thermal Enthalpies -1546.676145 Eh
Sum of electronic and thermal Free Energies -1546.759329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8876 1.2488 1.2949 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7623 -155.2078 -162.9744 -44.0072 -11.4876 -0.8951

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