GENERAL INFO

Title: 000226889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO3
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: -1165.90537026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 0.5653 1.6901 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7885 -100.0463 -97.0358 7.3206 -0.5996 -0.7224

JOB |

Energies

Energy Value Units
SCF Done: -1165.90529742 Eh
Zero-point correction 0.212170 Eh
Thermal correction to Energy 0.227964 Eh
Thermal correction to Enthalpy 0.228908 Eh
Thermal correction to Gibbs Free Energy 0.166709 Eh
Sum of electronic and zero-point Energies -1165.693127 Eh
Sum of electronic and thermal Energies -1165.677334 Eh
Sum of electronic and thermal Enthalpies -1165.676390 Eh
Sum of electronic and thermal Free Energies -1165.738588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 0.5551 -1.7016 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9868 -101.2553 -96.9852 -6.6323 -1.1569 2.2367

Report data Creative Commons License
This HTML file Creative Commons License