GENERAL INFO

Title: 000264598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O3
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: -1571.16213379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4757 -0.5933 0.1976 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9987 -100.5819 -113.8574 -0.5626 0.7954 -3.0789

JOB |

Energies

Energy Value Units
SCF Done: -1571.16209399 Eh
Zero-point correction 0.207084 Eh
Thermal correction to Energy 0.224233 Eh
Thermal correction to Enthalpy 0.225177 Eh
Thermal correction to Gibbs Free Energy 0.161747 Eh
Sum of electronic and zero-point Energies -1570.955010 Eh
Sum of electronic and thermal Energies -1570.937861 Eh
Sum of electronic and thermal Enthalpies -1570.936917 Eh
Sum of electronic and thermal Free Energies -1571.000347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2485 -1.2031 0.1444 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6350 -101.0514 -113.1268 0.0834 2.8641 -3.5583

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