GENERAL INFO

Title: 000186430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110424
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: -1107.98762400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9203 -3.2094 -1.7097 6.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7155 -90.1776 -97.3165 2.3513 -7.1546 1.3703

JOB |

Energies

Energy Value Units
SCF Done: -1107.98760226 Eh
Zero-point correction 0.219218 Eh
Thermal correction to Energy 0.234813 Eh
Thermal correction to Enthalpy 0.235757 Eh
Thermal correction to Gibbs Free Energy 0.173999 Eh
Sum of electronic and zero-point Energies -1107.768384 Eh
Sum of electronic and thermal Energies -1107.752789 Eh
Sum of electronic and thermal Enthalpies -1107.751845 Eh
Sum of electronic and thermal Free Energies -1107.813603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0167 3.3150 1.0409 6.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9746 -89.7345 -97.5541 0.2418 7.9627 -0.1456

Report data Creative Commons License
This HTML file Creative Commons License