GENERAL INFO

Title: 000056657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1777.28461269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8955 1.5344 -2.3642 2.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6151 -156.9229 -137.8825 -7.7985 2.6857 -6.1187

JOB |

Energies

Energy Value Units
SCF Done: -1777.28452612 Eh
Zero-point correction 0.295957 Eh
Thermal correction to Energy 0.317072 Eh
Thermal correction to Enthalpy 0.318017 Eh
Thermal correction to Gibbs Free Energy 0.242124 Eh
Sum of electronic and zero-point Energies -1776.988570 Eh
Sum of electronic and thermal Energies -1776.967454 Eh
Sum of electronic and thermal Enthalpies -1776.966509 Eh
Sum of electronic and thermal Free Energies -1777.042402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9325 -0.7183 -2.7130 2.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9986 -160.3602 -134.9169 -5.2069 -5.1639 -2.2286

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