GENERAL INFO

Title: 000011380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 1 N 5
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: -1163.98083448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 5.4108 -0.0027 5.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5228 -118.5423 -110.7543 0.0793 -1.1766 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1163.98083371 Eh
Zero-point correction 0.308727 Eh
Thermal correction to Energy 0.328358 Eh
Thermal correction to Enthalpy 0.329302 Eh
Thermal correction to Gibbs Free Energy 0.258946 Eh
Sum of electronic and zero-point Energies -1163.672107 Eh
Sum of electronic and thermal Energies -1163.652476 Eh
Sum of electronic and thermal Enthalpies -1163.651531 Eh
Sum of electronic and thermal Free Energies -1163.721888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -5.4109 -0.0003 5.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5197 -116.4796 -110.7572 0.0265 1.1524 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License