GENERAL INFO

Title: 000104631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1495.78166331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -1.7437 -0.6358 1.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9407 -109.2411 -107.3161 -11.9885 -3.9846 -1.3746

JOB |

Energies

Energy Value Units
SCF Done: -1495.78165735 Eh
Zero-point correction 0.190558 Eh
Thermal correction to Energy 0.204710 Eh
Thermal correction to Enthalpy 0.205654 Eh
Thermal correction to Gibbs Free Energy 0.146176 Eh
Sum of electronic and zero-point Energies -1495.591099 Eh
Sum of electronic and thermal Energies -1495.576947 Eh
Sum of electronic and thermal Enthalpies -1495.576003 Eh
Sum of electronic and thermal Free Energies -1495.635482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2739 1.6201 -0.8634 1.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1377 -103.2273 -107.8613 -12.9242 5.2089 0.4561

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