GENERAL INFO

Title: 000299325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188163
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: -1280.69809809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1116 -0.2119 -1.3910 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5491 -124.6798 -125.9575 -4.2153 -4.4609 -5.9070

JOB |

Energies

Energy Value Units
SCF Done: -1280.69810855 Eh
Zero-point correction 0.304750 Eh
Thermal correction to Energy 0.324957 Eh
Thermal correction to Enthalpy 0.325901 Eh
Thermal correction to Gibbs Free Energy 0.249408 Eh
Sum of electronic and zero-point Energies -1280.393358 Eh
Sum of electronic and thermal Energies -1280.373151 Eh
Sum of electronic and thermal Enthalpies -1280.372207 Eh
Sum of electronic and thermal Free Energies -1280.448701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0849 -0.5476 -1.3793 4.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3271 -129.8372 -121.4041 -5.1058 -2.4912 -4.6231

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