GENERAL INFO

Title: 000164122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 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: -1224.49316683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5871 -0.5994 -1.8263 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3645 -115.8740 -125.7609 5.9644 -5.7670 0.2105

JOB |

Energies

Energy Value Units
SCF Done: -1224.49319432 Eh
Zero-point correction 0.276767 Eh
Thermal correction to Energy 0.296394 Eh
Thermal correction to Enthalpy 0.297338 Eh
Thermal correction to Gibbs Free Energy 0.226860 Eh
Sum of electronic and zero-point Energies -1224.216427 Eh
Sum of electronic and thermal Energies -1224.196800 Eh
Sum of electronic and thermal Enthalpies -1224.195856 Eh
Sum of electronic and thermal Free Energies -1224.266334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3251 1.8507 1.0164 2.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2432 -124.9215 -114.7046 -1.2527 7.1501 -0.0272

Report data Creative Commons License
This HTML file Creative Commons License