GENERAL INFO

Title: 000093956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 6 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: -1785.79680595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3308 5.6629 -4.2262 13.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2650 -180.7757 -181.1056 -53.0654 12.4911 6.1336

JOB |

Energies

Energy Value Units
SCF Done: -1785.79671255 Eh
Zero-point correction 0.363326 Eh
Thermal correction to Energy 0.392462 Eh
Thermal correction to Enthalpy 0.393406 Eh
Thermal correction to Gibbs Free Energy 0.296089 Eh
Sum of electronic and zero-point Energies -1785.433386 Eh
Sum of electronic and thermal Energies -1785.404251 Eh
Sum of electronic and thermal Enthalpies -1785.403306 Eh
Sum of electronic and thermal Free Energies -1785.500623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0624 -7.1723 -2.1290 13.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5644 -181.6223 -178.0948 -49.9422 2.2637 -7.8795

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