GENERAL INFO

Title: 000246093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO2
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: -1111.57971988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 -0.0177 1.7663 1.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3879 -100.7598 -104.1624 -1.6194 2.5380 0.6227

JOB |

Energies

Energy Value Units
SCF Done: -1111.57968883 Eh
Zero-point correction 0.205539 Eh
Thermal correction to Energy 0.219342 Eh
Thermal correction to Enthalpy 0.220286 Eh
Thermal correction to Gibbs Free Energy 0.162959 Eh
Sum of electronic and zero-point Energies -1111.374149 Eh
Sum of electronic and thermal Energies -1111.360347 Eh
Sum of electronic and thermal Enthalpies -1111.359403 Eh
Sum of electronic and thermal Free Energies -1111.416730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4651 0.2587 1.7064 1.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2912 -99.7456 -102.7562 5.2463 -4.8596 -2.4417

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