GENERAL INFO

Title: 000274209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO2
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: -1208.43375401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0263 -6.5252 1.8192 7.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3771 -114.7856 -119.1778 1.1133 -2.0721 0.8686

JOB |

Energies

Energy Value Units
SCF Done: -1208.43382418 Eh
Zero-point correction 0.288969 Eh
Thermal correction to Energy 0.308404 Eh
Thermal correction to Enthalpy 0.309348 Eh
Thermal correction to Gibbs Free Energy 0.239498 Eh
Sum of electronic and zero-point Energies -1208.144855 Eh
Sum of electronic and thermal Energies -1208.125421 Eh
Sum of electronic and thermal Enthalpies -1208.124476 Eh
Sum of electronic and thermal Free Energies -1208.194326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7077 6.9530 0.0956 7.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0469 -112.7731 -118.4535 1.3159 1.3262 -1.3639

Report data Creative Commons License
This HTML file Creative Commons License