GENERAL INFO

Title: 000252661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO
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: -1000.75560887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1174 -0.1925 -0.0003 2.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6896 -88.2974 -93.8146 2.5777 0.0011 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1000.75559377 Eh
Zero-point correction 0.240396 Eh
Thermal correction to Energy 0.253409 Eh
Thermal correction to Enthalpy 0.254353 Eh
Thermal correction to Gibbs Free Energy 0.200065 Eh
Sum of electronic and zero-point Energies -1000.515198 Eh
Sum of electronic and thermal Energies -1000.502185 Eh
Sum of electronic and thermal Enthalpies -1000.501241 Eh
Sum of electronic and thermal Free Energies -1000.555529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1254 0.0022 0.0000 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4121 -88.7826 -93.8142 3.2707 -0.0002 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License