GENERAL INFO

Title: 000185134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 1 N 3 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: -1398.54942223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9705 -2.7463 -0.3836 11.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8342 -139.7265 -148.9527 -9.8543 11.7904 -1.2131

JOB |

Energies

Energy Value Units
SCF Done: -1398.54936144 Eh
Zero-point correction 0.389638 Eh
Thermal correction to Energy 0.413076 Eh
Thermal correction to Enthalpy 0.414021 Eh
Thermal correction to Gibbs Free Energy 0.335515 Eh
Sum of electronic and zero-point Energies -1398.159724 Eh
Sum of electronic and thermal Energies -1398.136285 Eh
Sum of electronic and thermal Enthalpies -1398.135341 Eh
Sum of electronic and thermal Free Energies -1398.213847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2496 -0.7512 0.9653 11.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0149 -133.1976 -148.8831 7.1291 -9.2897 -2.7308

Report data Creative Commons License
This HTML file Creative Commons License