GENERAL INFO

Title: 000221992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130309
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: -1075.87660617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7185 -0.8894 -1.2620 4.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8743 -93.3182 -95.9042 -0.5256 -1.0754 -2.9724

JOB |

Energies

Energy Value Units
SCF Done: -1075.87661806 Eh
Zero-point correction 0.242838 Eh
Thermal correction to Energy 0.257222 Eh
Thermal correction to Enthalpy 0.258167 Eh
Thermal correction to Gibbs Free Energy 0.201074 Eh
Sum of electronic and zero-point Energies -1075.633780 Eh
Sum of electronic and thermal Energies -1075.619396 Eh
Sum of electronic and thermal Enthalpies -1075.618452 Eh
Sum of electronic and thermal Free Energies -1075.675544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6941 0.0073 -1.6182 4.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5208 -91.3669 -97.7637 0.0006 -1.6887 -0.0261

Report data Creative Commons License
This HTML file Creative Commons License