GENERAL INFO

Title: 000285405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19ClN4O3
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: -1638.56949729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1892 1.8558 -2.1900 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1576 -169.7807 -162.1662 -13.1090 35.3329 1.4214

JOB |

Energies

Energy Value Units
SCF Done: -1638.56945142 Eh
Zero-point correction 0.352544 Eh
Thermal correction to Energy 0.378098 Eh
Thermal correction to Enthalpy 0.379042 Eh
Thermal correction to Gibbs Free Energy 0.294434 Eh
Sum of electronic and zero-point Energies -1638.216907 Eh
Sum of electronic and thermal Energies -1638.191354 Eh
Sum of electronic and thermal Enthalpies -1638.190410 Eh
Sum of electronic and thermal Free Energies -1638.275017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7200 2.2297 -0.8141 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7482 -146.4774 -167.0620 39.9534 -0.1942 0.0788

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