GENERAL INFO

Title: 000222334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.64620696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -3.1514 -1.4722 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2490 -91.2124 -92.3279 4.4014 -2.8102 -1.2768

JOB |

Energies

Energy Value Units
SCF Done: -1036.64622270 Eh
Zero-point correction 0.214158 Eh
Thermal correction to Energy 0.228541 Eh
Thermal correction to Enthalpy 0.229485 Eh
Thermal correction to Gibbs Free Energy 0.170199 Eh
Sum of electronic and zero-point Energies -1036.432065 Eh
Sum of electronic and thermal Energies -1036.417682 Eh
Sum of electronic and thermal Enthalpies -1036.416738 Eh
Sum of electronic and thermal Free Energies -1036.476024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2767 -3.4664 0.0891 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6645 -89.9673 -91.3816 -4.6373 -3.7890 0.9790

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