GENERAL INFO

Title: 000018654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 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: -1669.07416934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3492 0.9132 0.5878 1.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2143 -143.3585 -126.3015 -7.8115 -4.7628 1.6749

JOB |

Energies

Energy Value Units
SCF Done: -1669.07416848 Eh
Zero-point correction 0.306443 Eh
Thermal correction to Energy 0.327212 Eh
Thermal correction to Enthalpy 0.328157 Eh
Thermal correction to Gibbs Free Energy 0.251320 Eh
Sum of electronic and zero-point Energies -1668.767725 Eh
Sum of electronic and thermal Energies -1668.746956 Eh
Sum of electronic and thermal Enthalpies -1668.746012 Eh
Sum of electronic and thermal Free Energies -1668.822848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 0.8653 -0.6635 1.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3415 -143.6005 -126.2415 7.8654 -5.9432 -0.2019

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