GENERAL INFO

Title: 000050650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 4
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: -1145.48984959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 6.4169 -0.4446 6.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8466 -116.8930 -109.9756 -3.4157 -6.3038 0.0983

JOB |

Energies

Energy Value Units
SCF Done: -1145.48982368 Eh
Zero-point correction 0.277137 Eh
Thermal correction to Energy 0.293368 Eh
Thermal correction to Enthalpy 0.294312 Eh
Thermal correction to Gibbs Free Energy 0.229381 Eh
Sum of electronic and zero-point Energies -1145.212687 Eh
Sum of electronic and thermal Energies -1145.196456 Eh
Sum of electronic and thermal Enthalpies -1145.195512 Eh
Sum of electronic and thermal Free Energies -1145.260443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2499 6.3038 -0.6353 6.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7753 -115.1461 -110.3617 0.4862 -6.5950 1.3187

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