GENERAL INFO

Title: 000161687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101568
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: -1753.78657384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9790 1.3331 -1.5614 14.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5347 -174.0637 -171.5888 -0.2523 -1.1660 3.7576

JOB |

Energies

Energy Value Units
SCF Done: -1753.78662088 Eh
Zero-point correction 0.390251 Eh
Thermal correction to Energy 0.417746 Eh
Thermal correction to Enthalpy 0.418690 Eh
Thermal correction to Gibbs Free Energy 0.326741 Eh
Sum of electronic and zero-point Energies -1753.396370 Eh
Sum of electronic and thermal Energies -1753.368875 Eh
Sum of electronic and thermal Enthalpies -1753.367931 Eh
Sum of electronic and thermal Free Energies -1753.459880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8147 1.8398 -2.3233 14.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5794 -172.3798 -174.6345 -9.8438 -0.0490 3.9863

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