GENERAL INFO

Title: 000066580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1107.86948666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8917 -0.8338 1.6592 9.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4587 -97.7700 -93.1328 4.8059 -0.4761 -1.1011

JOB |

Energies

Energy Value Units
SCF Done: -1107.86954330 Eh
Zero-point correction 0.218626 Eh
Thermal correction to Energy 0.233685 Eh
Thermal correction to Enthalpy 0.234629 Eh
Thermal correction to Gibbs Free Energy 0.176046 Eh
Sum of electronic and zero-point Energies -1107.650918 Eh
Sum of electronic and thermal Energies -1107.635859 Eh
Sum of electronic and thermal Enthalpies -1107.634915 Eh
Sum of electronic and thermal Free Energies -1107.693497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9030 -1.7764 -0.2754 9.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3261 -93.3871 -96.4786 -5.4913 2.0037 2.3690

Report data Creative Commons License
This HTML file Creative Commons License