GENERAL INFO

Title: 000157596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 4 O 3
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: -1753.97629038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5042 -1.4988 1.2898 6.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5776 -159.6321 -180.7705 35.7855 -7.9267 6.2556

JOB |

Energies

Energy Value Units
SCF Done: -1753.97627947 Eh
Zero-point correction 0.394442 Eh
Thermal correction to Energy 0.421479 Eh
Thermal correction to Enthalpy 0.422423 Eh
Thermal correction to Gibbs Free Energy 0.335051 Eh
Sum of electronic and zero-point Energies -1753.581838 Eh
Sum of electronic and thermal Energies -1753.554800 Eh
Sum of electronic and thermal Enthalpies -1753.553856 Eh
Sum of electronic and thermal Free Energies -1753.641228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8697 -3.1345 1.3909 6.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4771 -145.4071 -181.8475 11.9825 -13.0955 0.7354

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