GENERAL INFO

Title: 000004993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1143.19332673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2998 1.3691 -0.3694 1.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2624 -101.6485 -102.3256 -1.1931 0.3091 -3.5899

JOB |

Energies

Energy Value Units
SCF Done: -1143.19330670 Eh
Zero-point correction 0.233674 Eh
Thermal correction to Energy 0.248900 Eh
Thermal correction to Enthalpy 0.249844 Eh
Thermal correction to Gibbs Free Energy 0.190885 Eh
Sum of electronic and zero-point Energies -1142.959633 Eh
Sum of electronic and thermal Energies -1142.944407 Eh
Sum of electronic and thermal Enthalpies -1142.943463 Eh
Sum of electronic and thermal Free Energies -1143.002422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -1.4880 0.1107 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4747 -100.4064 -103.4403 1.4628 -0.0538 -3.2610

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