GENERAL INFO

Title: 000189358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 5
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: -1355.46406823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3664 4.3041 1.8091 5.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1705 -150.2150 -133.8931 -17.7353 -1.9648 -2.0050

JOB |

Energies

Energy Value Units
SCF Done: -1355.46415185 Eh
Zero-point correction 0.360960 Eh
Thermal correction to Energy 0.383354 Eh
Thermal correction to Enthalpy 0.384298 Eh
Thermal correction to Gibbs Free Energy 0.307770 Eh
Sum of electronic and zero-point Energies -1355.103192 Eh
Sum of electronic and thermal Energies -1355.080798 Eh
Sum of electronic and thermal Enthalpies -1355.079854 Eh
Sum of electronic and thermal Free Energies -1355.156382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4225 0.8837 -1.7187 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7745 -124.0238 -134.1003 8.0735 -2.2137 0.1171

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