GENERAL INFO

Title: 000075841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1303.11987140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0746 -3.9739 -0.0008 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8426 -75.2612 -78.6644 -7.3883 -0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1303.11987544 Eh
Zero-point correction 0.115768 Eh
Thermal correction to Energy 0.126315 Eh
Thermal correction to Enthalpy 0.127259 Eh
Thermal correction to Gibbs Free Energy 0.078346 Eh
Sum of electronic and zero-point Energies -1303.004107 Eh
Sum of electronic and thermal Energies -1302.993561 Eh
Sum of electronic and thermal Enthalpies -1302.992616 Eh
Sum of electronic and thermal Free Energies -1303.041529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2849 -3.9113 -0.0008 4.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6590 -75.4031 -78.6647 -9.9519 -0.0019 -0.0002

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