GENERAL INFO

Title: 000041945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 2 N 3 O 2
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: -1780.86700038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1458 -0.3650 1.0918 6.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4781 -171.4369 -138.6320 -4.2368 -2.2397 -8.8738

JOB |

Energies

Energy Value Units
SCF Done: -1780.86699744 Eh
Zero-point correction 0.364025 Eh
Thermal correction to Energy 0.385813 Eh
Thermal correction to Enthalpy 0.386757 Eh
Thermal correction to Gibbs Free Energy 0.308441 Eh
Sum of electronic and zero-point Energies -1780.502972 Eh
Sum of electronic and thermal Energies -1780.481185 Eh
Sum of electronic and thermal Enthalpies -1780.480240 Eh
Sum of electronic and thermal Free Energies -1780.558556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1835 0.2480 0.8887 6.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5655 -173.3839 -136.4934 -5.1285 1.0355 2.3548

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