GENERAL INFO

Title: 000023341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16138
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: -1456.52326135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8828 2.3627 0.3017 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5440 -100.1625 -97.6162 -7.1969 -6.5880 2.5960

JOB |

Energies

Energy Value Units
SCF Done: -1456.52328434 Eh
Zero-point correction 0.162208 Eh
Thermal correction to Energy 0.175049 Eh
Thermal correction to Enthalpy 0.175993 Eh
Thermal correction to Gibbs Free Energy 0.120432 Eh
Sum of electronic and zero-point Energies -1456.361076 Eh
Sum of electronic and thermal Energies -1456.348235 Eh
Sum of electronic and thermal Enthalpies -1456.347291 Eh
Sum of electronic and thermal Free Energies -1456.402853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6381 2.5426 0.2648 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5704 -96.2837 -98.9058 9.0141 -4.2179 -3.1943

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