GENERAL INFO

Title: 000132749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1752.72103697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8344 2.9819 -1.4272 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4766 -186.6063 -179.4713 13.9797 8.0635 9.2205

JOB |

Energies

Energy Value Units
SCF Done: -1752.72106073 Eh
Zero-point correction 0.370929 Eh
Thermal correction to Energy 0.397269 Eh
Thermal correction to Enthalpy 0.398213 Eh
Thermal correction to Gibbs Free Energy 0.308821 Eh
Sum of electronic and zero-point Energies -1752.350132 Eh
Sum of electronic and thermal Energies -1752.323792 Eh
Sum of electronic and thermal Enthalpies -1752.322848 Eh
Sum of electronic and thermal Free Energies -1752.412240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2341 3.5038 1.3022 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8707 -181.3710 -178.6456 -8.8751 6.5716 -10.1116

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