GENERAL INFO

Title: 000131475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 O 1
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: -1205.80964206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5575 -3.9652 -2.1549 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4577 -116.4655 -112.7119 3.2450 12.4058 6.2958

JOB |

Energies

Energy Value Units
SCF Done: -1205.80963193 Eh
Zero-point correction 0.313995 Eh
Thermal correction to Energy 0.334084 Eh
Thermal correction to Enthalpy 0.335028 Eh
Thermal correction to Gibbs Free Energy 0.260700 Eh
Sum of electronic and zero-point Energies -1205.495637 Eh
Sum of electronic and thermal Energies -1205.475548 Eh
Sum of electronic and thermal Enthalpies -1205.474604 Eh
Sum of electronic and thermal Free Energies -1205.548932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 -4.4243 0.6335 4.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2924 -110.2487 -118.1321 -6.1197 9.8522 -6.3039

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