GENERAL INFO

Title: 000244051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147230
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: -1091.94000128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0429 -3.0957 -0.4766 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1775 -102.5352 -92.0496 8.9737 6.1703 -0.5010

JOB |

Energies

Energy Value Units
SCF Done: -1091.93995979 Eh
Zero-point correction 0.230256 Eh
Thermal correction to Energy 0.246059 Eh
Thermal correction to Enthalpy 0.247004 Eh
Thermal correction to Gibbs Free Energy 0.184702 Eh
Sum of electronic and zero-point Energies -1091.709704 Eh
Sum of electronic and thermal Energies -1091.693900 Eh
Sum of electronic and thermal Enthalpies -1091.692956 Eh
Sum of electronic and thermal Free Energies -1091.755258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0826 3.0298 1.3072 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8479 -96.2061 -91.2913 -3.8213 -5.6035 -0.1154

Report data Creative Commons License
This HTML file Creative Commons License