GENERAL INFO

Title: 000263462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31ClN4O2
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: -1684.77343238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9563 -11.4901 -0.6100 14.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7534 -172.4035 -172.1535 49.5394 18.0372 0.5694

JOB |

Energies

Energy Value Units
SCF Done: -1684.77343349 Eh
Zero-point correction 0.496936 Eh
Thermal correction to Energy 0.529270 Eh
Thermal correction to Enthalpy 0.530214 Eh
Thermal correction to Gibbs Free Energy 0.423950 Eh
Sum of electronic and zero-point Energies -1684.276498 Eh
Sum of electronic and thermal Energies -1684.244163 Eh
Sum of electronic and thermal Enthalpies -1684.243219 Eh
Sum of electronic and thermal Free Energies -1684.349483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7904 11.6327 0.1348 14.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5577 -174.0110 -172.1099 56.7995 -13.5339 0.2851

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