GENERAL INFO

Title: 000219172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28ClN3
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: -1363.80516378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6029 -1.7263 0.3934 7.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1323 -145.2154 -150.7933 -0.2444 -2.5072 1.5281

JOB |

Energies

Energy Value Units
SCF Done: -1363.80514044 Eh
Zero-point correction 0.434113 Eh
Thermal correction to Energy 0.459277 Eh
Thermal correction to Enthalpy 0.460221 Eh
Thermal correction to Gibbs Free Energy 0.373530 Eh
Sum of electronic and zero-point Energies -1363.371027 Eh
Sum of electronic and thermal Energies -1363.345863 Eh
Sum of electronic and thermal Enthalpies -1363.344919 Eh
Sum of electronic and thermal Free Energies -1363.431610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5593 -1.9059 0.4018 7.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8453 -145.7122 -150.9245 -2.5716 -2.7090 1.3535

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