GENERAL INFO

Title: 000292888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO3
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: -1164.70180000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3653 -1.3032 -0.0007 1.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8289 -102.0236 -102.6433 -4.4086 -0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1164.70180098 Eh
Zero-point correction 0.189453 Eh
Thermal correction to Energy 0.204845 Eh
Thermal correction to Enthalpy 0.205789 Eh
Thermal correction to Gibbs Free Energy 0.145164 Eh
Sum of electronic and zero-point Energies -1164.512348 Eh
Sum of electronic and thermal Energies -1164.496956 Eh
Sum of electronic and thermal Enthalpies -1164.496012 Eh
Sum of electronic and thermal Free Energies -1164.556637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3029 -1.3192 0.0007 1.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0884 -101.9688 -102.6428 5.0676 -0.0017 0.0001

Report data Creative Commons License
This HTML file Creative Commons License