GENERAL INFO

Title: 000190398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1276.96177697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1208 5.0312 0.0116 5.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9043 -129.0678 -120.5819 28.8561 0.0210 -0.0655

JOB |

Energies

Energy Value Units
SCF Done: -1276.96175824 Eh
Zero-point correction 0.305872 Eh
Thermal correction to Energy 0.324967 Eh
Thermal correction to Enthalpy 0.325911 Eh
Thermal correction to Gibbs Free Energy 0.254600 Eh
Sum of electronic and zero-point Energies -1276.655886 Eh
Sum of electronic and thermal Energies -1276.636791 Eh
Sum of electronic and thermal Enthalpies -1276.635847 Eh
Sum of electronic and thermal Free Energies -1276.707158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2741 4.9334 -0.0007 5.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2975 -126.1584 -120.5814 -26.6358 -0.0408 0.0511

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