GENERAL INFO

Title: 000086354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53647
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: -1398.52620223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -1.6869 -0.3651 2.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8478 -148.5295 -138.9271 0.4419 0.1040 1.0016

JOB |

Energies

Energy Value Units
SCF Done: -1398.52618683 Eh
Zero-point correction 0.387210 Eh
Thermal correction to Energy 0.411765 Eh
Thermal correction to Enthalpy 0.412709 Eh
Thermal correction to Gibbs Free Energy 0.329717 Eh
Sum of electronic and zero-point Energies -1398.138977 Eh
Sum of electronic and thermal Energies -1398.114422 Eh
Sum of electronic and thermal Enthalpies -1398.113478 Eh
Sum of electronic and thermal Free Energies -1398.196470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4858 -1.7034 0.3543 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4366 -148.9986 -139.0934 -0.4855 -0.0234 -0.9488

Report data Creative Commons License
This HTML file Creative Commons License