GENERAL INFO

Title: 000271823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171735
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: -1495.98285167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4102 2.4833 -4.2176 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9029 -98.7345 -108.0885 -2.2360 5.3511 -4.1645

JOB |

Energies

Energy Value Units
SCF Done: -1495.98284211 Eh
Zero-point correction 0.201252 Eh
Thermal correction to Energy 0.217857 Eh
Thermal correction to Enthalpy 0.218801 Eh
Thermal correction to Gibbs Free Energy 0.156657 Eh
Sum of electronic and zero-point Energies -1495.781590 Eh
Sum of electronic and thermal Energies -1495.764985 Eh
Sum of electronic and thermal Enthalpies -1495.764041 Eh
Sum of electronic and thermal Free Energies -1495.826185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2715 -2.9867 -4.1174 5.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0264 -94.7251 -109.0603 -0.9683 -2.5701 6.9253

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