GENERAL INFO

Title: 000051503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 8 O 2
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: -1785.74797770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 4.0134 -2.7240 6.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1793 -194.7534 -185.8207 4.8817 -13.5102 3.5322

JOB |

Energies

Energy Value Units
SCF Done: -1785.74804613 Eh
Zero-point correction 0.437258 Eh
Thermal correction to Energy 0.466702 Eh
Thermal correction to Enthalpy 0.467646 Eh
Thermal correction to Gibbs Free Energy 0.372444 Eh
Sum of electronic and zero-point Energies -1785.310788 Eh
Sum of electronic and thermal Energies -1785.281344 Eh
Sum of electronic and thermal Enthalpies -1785.280400 Eh
Sum of electronic and thermal Free Energies -1785.375602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2337 5.8939 1.0840 6.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4055 -188.7919 -184.0762 9.9784 -11.3643 -5.2600

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