GENERAL INFO

Title: 000207075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 Cl 1 N 2 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: -1386.02381928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4067 1.6279 -3.0275 3.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9974 -153.3171 -132.8384 -7.3543 6.2883 6.0626

JOB |

Energies

Energy Value Units
SCF Done: -1386.02394527 Eh
Zero-point correction 0.467012 Eh
Thermal correction to Energy 0.492396 Eh
Thermal correction to Enthalpy 0.493340 Eh
Thermal correction to Gibbs Free Energy 0.410978 Eh
Sum of electronic and zero-point Energies -1385.556934 Eh
Sum of electronic and thermal Energies -1385.531549 Eh
Sum of electronic and thermal Enthalpies -1385.530605 Eh
Sum of electronic and thermal Free Energies -1385.612967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 2.0338 2.6843 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4165 -153.8074 -130.3086 8.3059 2.3384 -1.4386

Report data Creative Commons License
This HTML file Creative Commons License