GENERAL INFO

Title: 000011155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 O 2
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: -1570.90308379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.0909 -0.0204 1.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5556 -103.0811 -117.6057 0.0029 0.0006 -0.2824

JOB |

Energies

Energy Value Units
SCF Done: -1570.90308446 Eh
Zero-point correction 0.194025 Eh
Thermal correction to Energy 0.209397 Eh
Thermal correction to Enthalpy 0.210341 Eh
Thermal correction to Gibbs Free Energy 0.148147 Eh
Sum of electronic and zero-point Energies -1570.709059 Eh
Sum of electronic and thermal Energies -1570.693687 Eh
Sum of electronic and thermal Enthalpies -1570.692743 Eh
Sum of electronic and thermal Free Energies -1570.754938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.0911 0.0079 1.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5556 -103.3395 -117.6103 0.0005 -0.0003 -0.1124

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