GENERAL INFO

Title: 000183316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113411
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: -1237.71228054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7926 3.2125 -3.0650 5.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1883 -111.0107 -114.9587 -16.4731 10.7565 -0.0291

JOB |

Energies

Energy Value Units
SCF Done: -1237.71225112 Eh
Zero-point correction 0.277861 Eh
Thermal correction to Energy 0.296276 Eh
Thermal correction to Enthalpy 0.297220 Eh
Thermal correction to Gibbs Free Energy 0.227699 Eh
Sum of electronic and zero-point Energies -1237.434390 Eh
Sum of electronic and thermal Energies -1237.415975 Eh
Sum of electronic and thermal Enthalpies -1237.415031 Eh
Sum of electronic and thermal Free Energies -1237.484553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7210 5.1580 0.2942 5.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5117 -120.0251 -113.7109 18.4845 -2.3224 0.8097

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