GENERAL INFO

Title: 000153024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 4 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: -1567.96725942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5727 -4.7051 -2.1134 8.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6531 -172.2263 -170.1757 -0.5896 0.8489 -6.3844

JOB |

Energies

Energy Value Units
SCF Done: -1567.96728353 Eh
Zero-point correction 0.425014 Eh
Thermal correction to Energy 0.449910 Eh
Thermal correction to Enthalpy 0.450854 Eh
Thermal correction to Gibbs Free Energy 0.368652 Eh
Sum of electronic and zero-point Energies -1567.542270 Eh
Sum of electronic and thermal Energies -1567.517374 Eh
Sum of electronic and thermal Enthalpies -1567.516430 Eh
Sum of electronic and thermal Free Energies -1567.598631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3458 8.0190 0.0176 8.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5727 -158.0400 -166.0758 6.2263 2.7389 -1.6715

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