GENERAL INFO

Title: 000152493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1221.64580756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 4.3555 1.0349 4.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4578 -120.3086 -115.9647 -0.4480 3.7732 0.1698

JOB |

Energies

Energy Value Units
SCF Done: -1221.64584120 Eh
Zero-point correction 0.287358 Eh
Thermal correction to Energy 0.306717 Eh
Thermal correction to Enthalpy 0.307662 Eh
Thermal correction to Gibbs Free Energy 0.239376 Eh
Sum of electronic and zero-point Energies -1221.358483 Eh
Sum of electronic and thermal Energies -1221.339124 Eh
Sum of electronic and thermal Enthalpies -1221.338180 Eh
Sum of electronic and thermal Free Energies -1221.406466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7988 4.4258 -0.1852 4.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1215 -118.4603 -116.8463 -1.1181 2.6418 1.5557

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