GENERAL INFO

Title: 000034445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 3
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: -1164.63345337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7697 5.6520 1.6288 6.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9125 -107.0878 -98.9815 1.7438 3.6188 -1.1526

JOB |

Energies

Energy Value Units
SCF Done: -1164.63343887 Eh
Zero-point correction 0.190988 Eh
Thermal correction to Energy 0.204749 Eh
Thermal correction to Enthalpy 0.205693 Eh
Thermal correction to Gibbs Free Energy 0.150100 Eh
Sum of electronic and zero-point Energies -1164.442450 Eh
Sum of electronic and thermal Energies -1164.428690 Eh
Sum of electronic and thermal Enthalpies -1164.427746 Eh
Sum of electronic and thermal Free Energies -1164.483339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9932 5.4266 1.8475 6.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9942 -106.5384 -98.8982 2.2337 4.3021 -1.4101

Report data Creative Commons License
This HTML file Creative Commons License