GENERAL INFO

Title: 000016001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 O 3
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: -1571.14791025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8197 4.0142 0.1661 5.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0305 -111.9346 -107.9219 5.1560 0.7571 -0.2120

JOB |

Energies

Energy Value Units
SCF Done: -1571.14790670 Eh
Zero-point correction 0.207505 Eh
Thermal correction to Energy 0.224617 Eh
Thermal correction to Enthalpy 0.225562 Eh
Thermal correction to Gibbs Free Energy 0.158597 Eh
Sum of electronic and zero-point Energies -1570.940402 Eh
Sum of electronic and thermal Energies -1570.923289 Eh
Sum of electronic and thermal Enthalpies -1570.922345 Eh
Sum of electronic and thermal Free Energies -1570.989309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8511 -3.9874 0.0158 5.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8346 -110.8779 -107.9668 7.1939 -0.2133 0.6100

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