GENERAL INFO

Title: 000199397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 4 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: -1681.20725583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0021 2.4766 -1.4862 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5012 -182.8096 -179.6103 -23.6118 8.2327 3.6985

JOB |

Energies

Energy Value Units
SCF Done: -1681.20711956 Eh
Zero-point correction 0.436599 Eh
Thermal correction to Energy 0.462063 Eh
Thermal correction to Enthalpy 0.463007 Eh
Thermal correction to Gibbs Free Energy 0.377329 Eh
Sum of electronic and zero-point Energies -1680.770521 Eh
Sum of electronic and thermal Energies -1680.745057 Eh
Sum of electronic and thermal Enthalpies -1680.744113 Eh
Sum of electronic and thermal Free Energies -1680.829791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9438 2.2131 -1.9767 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2302 -179.0334 -181.5278 -21.3250 12.6937 3.4334

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