GENERAL INFO

Title: 000108107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 7 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: -1421.05744705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2875 -1.8106 -0.9746 4.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5225 -111.1537 -140.1022 17.6234 -2.3431 -3.7749

JOB |

Energies

Energy Value Units
SCF Done: -1421.05743684 Eh
Zero-point correction 0.270247 Eh
Thermal correction to Energy 0.290771 Eh
Thermal correction to Enthalpy 0.291716 Eh
Thermal correction to Gibbs Free Energy 0.217913 Eh
Sum of electronic and zero-point Energies -1420.787190 Eh
Sum of electronic and thermal Energies -1420.766665 Eh
Sum of electronic and thermal Enthalpies -1420.765721 Eh
Sum of electronic and thermal Free Energies -1420.839523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3056 -1.3264 1.5196 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2941 -111.2960 -139.2868 -18.8153 2.7921 -5.1900

Report data Creative Commons License
This HTML file Creative Commons License