GENERAL INFO

Title: 000246130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O2
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: -1496.00938022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 -1.8902 1.4399 2.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1166 -105.8254 -98.3705 -4.4047 7.8537 -1.0924

JOB |

Energies

Energy Value Units
SCF Done: -1496.00939803 Eh
Zero-point correction 0.205512 Eh
Thermal correction to Energy 0.220086 Eh
Thermal correction to Enthalpy 0.221030 Eh
Thermal correction to Gibbs Free Energy 0.161199 Eh
Sum of electronic and zero-point Energies -1495.803886 Eh
Sum of electronic and thermal Energies -1495.789312 Eh
Sum of electronic and thermal Enthalpies -1495.788368 Eh
Sum of electronic and thermal Free Energies -1495.848199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7641 1.6187 -1.8657 2.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1729 -105.0826 -96.6266 2.5461 -6.8936 -0.6002

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