GENERAL INFO

Title: 000257750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.93874841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4882 -1.9216 2.1061 2.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7089 -99.5493 -92.4414 -4.1041 -2.0673 -8.4559

JOB |

Energies

Energy Value Units
SCF Done: -1091.93873676 Eh
Zero-point correction 0.231387 Eh
Thermal correction to Energy 0.246648 Eh
Thermal correction to Enthalpy 0.247593 Eh
Thermal correction to Gibbs Free Energy 0.186152 Eh
Sum of electronic and zero-point Energies -1091.707350 Eh
Sum of electronic and thermal Energies -1091.692088 Eh
Sum of electronic and thermal Enthalpies -1091.691144 Eh
Sum of electronic and thermal Free Energies -1091.752585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 1.7595 -2.2540 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5975 -101.5818 -90.8732 4.9962 1.1106 -7.3268

Report data Creative Commons License
This HTML file Creative Commons License