GENERAL INFO

Title: 000297927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClN4
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: -1453.56415438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 -1.7352 -3.9240 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7534 -152.6409 -148.9555 24.3357 9.5428 7.1881

JOB |

Energies

Energy Value Units
SCF Done: -1453.56403905 Eh
Zero-point correction 0.393139 Eh
Thermal correction to Energy 0.415761 Eh
Thermal correction to Enthalpy 0.416706 Eh
Thermal correction to Gibbs Free Energy 0.337083 Eh
Sum of electronic and zero-point Energies -1453.170900 Eh
Sum of electronic and thermal Energies -1453.148278 Eh
Sum of electronic and thermal Enthalpies -1453.147333 Eh
Sum of electronic and thermal Free Energies -1453.226957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2279 -3.4277 -2.5724 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6982 -151.3338 -150.1056 -4.9160 -26.8072 6.8702

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