GENERAL INFO

Title: 000201953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 N 7
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: -2115.67772201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4875 3.0229 -1.6677 7.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7245 -182.9755 -181.3276 -6.9932 18.5997 8.8836

JOB |

Energies

Energy Value Units
SCF Done: -2115.67781658 Eh
Zero-point correction 0.417017 Eh
Thermal correction to Energy 0.444226 Eh
Thermal correction to Enthalpy 0.445171 Eh
Thermal correction to Gibbs Free Energy 0.354208 Eh
Sum of electronic and zero-point Energies -2115.260799 Eh
Sum of electronic and thermal Energies -2115.233590 Eh
Sum of electronic and thermal Enthalpies -2115.232646 Eh
Sum of electronic and thermal Free Energies -2115.323608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2504 -5.8073 1.4893 7.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6913 -180.4698 -176.3163 -3.8537 -16.7162 -0.4429

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