GENERAL INFO

Title: 000255188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.79404167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 3.1872 2.3457 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9220 -88.3156 -88.7522 5.8970 7.0238 -5.0321

JOB |

Energies

Energy Value Units
SCF Done: -1016.79405267 Eh
Zero-point correction 0.225912 Eh
Thermal correction to Energy 0.240198 Eh
Thermal correction to Enthalpy 0.241142 Eh
Thermal correction to Gibbs Free Energy 0.184155 Eh
Sum of electronic and zero-point Energies -1016.568141 Eh
Sum of electronic and thermal Energies -1016.553855 Eh
Sum of electronic and thermal Enthalpies -1016.552910 Eh
Sum of electronic and thermal Free Energies -1016.609898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6025 -3.0267 2.4915 4.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7636 -88.7483 -88.8343 7.7927 -6.8273 5.3539

Report data Creative Commons License
This HTML file Creative Commons License