GENERAL INFO

Title: 000058226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1671.72638562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9185 -0.4148 0.6775 4.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2379 -121.9921 -117.2796 -3.5173 7.6999 0.4524

JOB |

Energies

Energy Value Units
SCF Done: -1671.72637499 Eh
Zero-point correction 0.362854 Eh
Thermal correction to Energy 0.384010 Eh
Thermal correction to Enthalpy 0.384954 Eh
Thermal correction to Gibbs Free Energy 0.312370 Eh
Sum of electronic and zero-point Energies -1671.363521 Eh
Sum of electronic and thermal Energies -1671.342365 Eh
Sum of electronic and thermal Enthalpies -1671.341421 Eh
Sum of electronic and thermal Free Energies -1671.414005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5009 -0.4881 1.1865 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3429 -121.6092 -118.0824 -1.9798 8.7547 1.2342

Report data Creative Commons License
This HTML file Creative Commons License