GENERAL INFO

Title: 000017941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1533.84107817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2699 -3.8943 0.3243 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6240 -114.0392 -117.6441 -1.9205 -4.6749 -1.6155

JOB |

Energies

Energy Value Units
SCF Done: -1533.84108890 Eh
Zero-point correction 0.195504 Eh
Thermal correction to Energy 0.210581 Eh
Thermal correction to Enthalpy 0.211526 Eh
Thermal correction to Gibbs Free Energy 0.151423 Eh
Sum of electronic and zero-point Energies -1533.645585 Eh
Sum of electronic and thermal Energies -1533.630507 Eh
Sum of electronic and thermal Enthalpies -1533.629563 Eh
Sum of electronic and thermal Free Energies -1533.689666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2584 -3.8318 -0.7736 3.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3323 -112.8803 -117.5046 2.1235 -3.6302 2.1672

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