GENERAL INFO

Title: 000183470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 2 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: -1803.78886646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9321 -0.6976 2.0943 4.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1843 -147.2703 -158.0610 8.2475 4.5383 -4.8384

JOB |

Energies

Energy Value Units
SCF Done: -1803.78878913 Eh
Zero-point correction 0.388666 Eh
Thermal correction to Energy 0.411372 Eh
Thermal correction to Enthalpy 0.412317 Eh
Thermal correction to Gibbs Free Energy 0.333995 Eh
Sum of electronic and zero-point Energies -1803.400123 Eh
Sum of electronic and thermal Energies -1803.377417 Eh
Sum of electronic and thermal Enthalpies -1803.376473 Eh
Sum of electronic and thermal Free Energies -1803.454794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 0.2651 -2.1340 4.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7207 -147.2293 -156.2769 -7.9640 4.0286 6.4973

Report data Creative Commons License
This HTML file Creative Commons License