GENERAL INFO

Title: 000016127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 1
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: -1265.03873319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 0.0001 2.0541 2.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3516 -74.2696 -74.3482 0.0010 3.5944 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1265.03873528 Eh
Zero-point correction 0.110220 Eh
Thermal correction to Energy 0.120190 Eh
Thermal correction to Enthalpy 0.121135 Eh
Thermal correction to Gibbs Free Energy 0.073419 Eh
Sum of electronic and zero-point Energies -1264.928516 Eh
Sum of electronic and thermal Energies -1264.918545 Eh
Sum of electronic and thermal Enthalpies -1264.917601 Eh
Sum of electronic and thermal Free Energies -1264.965316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.4644 2.0785 2.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2695 -59.6617 -74.4565 -0.0011 0.0002 -2.9514

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