GENERAL INFO

Title: 000017126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11937
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: -1456.52687245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -0.4784 -0.0024 0.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5598 -96.0161 -99.1543 -0.0232 -4.3754 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -1456.52687446 Eh
Zero-point correction 0.162070 Eh
Thermal correction to Energy 0.174932 Eh
Thermal correction to Enthalpy 0.175876 Eh
Thermal correction to Gibbs Free Energy 0.120202 Eh
Sum of electronic and zero-point Energies -1456.364805 Eh
Sum of electronic and thermal Energies -1456.351943 Eh
Sum of electronic and thermal Enthalpies -1456.350998 Eh
Sum of electronic and thermal Free Energies -1456.406672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 0.4784 0.0011 0.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5950 -95.8385 -99.1190 0.0354 4.3047 -0.0368

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