GENERAL INFO

Title: 000244211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO
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: -1037.58265830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9561 2.3142 -0.0203 3.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1875 -89.1862 -100.0426 11.0586 -0.1259 -0.1534

JOB |

Energies

Energy Value Units
SCF Done: -1037.58265272 Eh
Zero-point correction 0.218490 Eh
Thermal correction to Energy 0.233950 Eh
Thermal correction to Enthalpy 0.234894 Eh
Thermal correction to Gibbs Free Energy 0.171845 Eh
Sum of electronic and zero-point Energies -1037.364162 Eh
Sum of electronic and thermal Energies -1037.348703 Eh
Sum of electronic and thermal Enthalpies -1037.347758 Eh
Sum of electronic and thermal Free Energies -1037.410808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9381 -2.3295 -0.0006 3.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0470 -89.3012 -100.0440 -11.7195 -0.0016 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License