GENERAL INFO

Title: 000157587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.54406747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8736 -1.2493 0.4626 4.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0800 -102.9154 -105.1527 2.9474 -0.7486 -1.8550

JOB |

Energies

Energy Value Units
SCF Done: -1456.54407310 Eh
Zero-point correction 0.162347 Eh
Thermal correction to Energy 0.175295 Eh
Thermal correction to Enthalpy 0.176239 Eh
Thermal correction to Gibbs Free Energy 0.121656 Eh
Sum of electronic and zero-point Energies -1456.381726 Eh
Sum of electronic and thermal Energies -1456.368778 Eh
Sum of electronic and thermal Enthalpies -1456.367834 Eh
Sum of electronic and thermal Free Energies -1456.422417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8611 -1.2573 0.5400 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3337 -102.9875 -104.8547 3.9534 -1.2054 -2.0527

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