GENERAL INFO

Title: 000189355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1237.70568878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6502 -4.6144 -1.6990 4.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3366 -119.8902 -113.9602 9.2228 9.7362 -3.5281

JOB |

Energies

Energy Value Units
SCF Done: -1237.70571374 Eh
Zero-point correction 0.276682 Eh
Thermal correction to Energy 0.294391 Eh
Thermal correction to Enthalpy 0.295335 Eh
Thermal correction to Gibbs Free Energy 0.229697 Eh
Sum of electronic and zero-point Energies -1237.429032 Eh
Sum of electronic and thermal Energies -1237.411323 Eh
Sum of electronic and thermal Enthalpies -1237.410379 Eh
Sum of electronic and thermal Free Energies -1237.476017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 -4.8616 0.7797 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3694 -119.1422 -113.2701 -10.4203 7.3380 1.9180

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