GENERAL INFO

Title: 000046392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1144.82657525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 5.1008 -1.3824 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1363 -100.7335 -101.5460 -2.9919 0.2261 -0.1087

JOB |

Energies

Energy Value Units
SCF Done: -1144.82653680 Eh
Zero-point correction 0.201703 Eh
Thermal correction to Energy 0.215921 Eh
Thermal correction to Enthalpy 0.216865 Eh
Thermal correction to Gibbs Free Energy 0.159323 Eh
Sum of electronic and zero-point Energies -1144.624834 Eh
Sum of electronic and thermal Energies -1144.610616 Eh
Sum of electronic and thermal Enthalpies -1144.609672 Eh
Sum of electronic and thermal Free Energies -1144.667214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9646 5.1445 0.0441 5.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4646 -100.0504 -101.5633 -3.9322 -0.3126 -0.1864

Report data Creative Commons License
This HTML file Creative Commons License