GENERAL INFO

Title: 000222345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.89315613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0117 2.4955 -1.5831 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8845 -96.7975 -99.0848 11.2094 -6.1899 0.5917

JOB |

Energies

Energy Value Units
SCF Done: -1075.89317591 Eh
Zero-point correction 0.240315 Eh
Thermal correction to Energy 0.256220 Eh
Thermal correction to Enthalpy 0.257165 Eh
Thermal correction to Gibbs Free Energy 0.194790 Eh
Sum of electronic and zero-point Energies -1075.652861 Eh
Sum of electronic and thermal Energies -1075.636956 Eh
Sum of electronic and thermal Enthalpies -1075.636011 Eh
Sum of electronic and thermal Free Energies -1075.698386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3748 -2.5331 0.0297 4.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9267 -93.5804 -98.0722 -10.3172 0.0837 -0.0574

Report data Creative Commons License
This HTML file Creative Commons License