GENERAL INFO

Title: 000269649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN4O3
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: -1600.47160535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4624 -3.8646 -0.3589 10.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4867 -150.4038 -160.3263 18.1642 2.9447 -3.5443

JOB |

Energies

Energy Value Units
SCF Done: -1600.47154532 Eh
Zero-point correction 0.349173 Eh
Thermal correction to Energy 0.371981 Eh
Thermal correction to Enthalpy 0.372925 Eh
Thermal correction to Gibbs Free Energy 0.294073 Eh
Sum of electronic and zero-point Energies -1600.122373 Eh
Sum of electronic and thermal Energies -1600.099564 Eh
Sum of electronic and thermal Enthalpies -1600.098620 Eh
Sum of electronic and thermal Free Energies -1600.177472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0109 2.0879 0.1006 10.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1461 -145.7898 -160.5223 -7.8875 -0.1705 0.2353

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