GENERAL INFO

Title: 000046235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1363.04790347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 2.6981 1.1912 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8051 -151.5457 -133.7811 -2.2154 0.8215 -1.4952

JOB |

Energies

Energy Value Units
SCF Done: -1363.04783410 Eh
Zero-point correction 0.360231 Eh
Thermal correction to Energy 0.382454 Eh
Thermal correction to Enthalpy 0.383398 Eh
Thermal correction to Gibbs Free Energy 0.303330 Eh
Sum of electronic and zero-point Energies -1362.687604 Eh
Sum of electronic and thermal Energies -1362.665381 Eh
Sum of electronic and thermal Enthalpies -1362.664436 Eh
Sum of electronic and thermal Free Energies -1362.744504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3756 -2.7086 -1.1238 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3511 -149.4652 -133.4647 4.0951 -1.5496 -0.7069

Report data Creative Commons License
This HTML file Creative Commons License