GENERAL INFO

Title: 000243284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18ClN3O
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: -1280.76637106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6461 1.7313 0.6002 4.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7438 -135.7708 -129.3644 9.3709 4.8409 -2.7807

JOB |

Energies

Energy Value Units
SCF Done: -1280.76639997 Eh
Zero-point correction 0.304006 Eh
Thermal correction to Energy 0.324991 Eh
Thermal correction to Enthalpy 0.325935 Eh
Thermal correction to Gibbs Free Energy 0.252021 Eh
Sum of electronic and zero-point Energies -1280.462394 Eh
Sum of electronic and thermal Energies -1280.441409 Eh
Sum of electronic and thermal Enthalpies -1280.440465 Eh
Sum of electronic and thermal Free Energies -1280.514379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4181 2.3020 -0.3513 4.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3091 -133.7905 -128.3307 -11.1871 3.4645 0.4872

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