GENERAL INFO

Title: 000099583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 O 4
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: -1759.28816043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8790 0.6525 -0.7771 1.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1724 -113.8339 -135.5800 19.6133 -5.6280 -0.8074

JOB |

Energies

Energy Value Units
SCF Done: -1759.28806695 Eh
Zero-point correction 0.204905 Eh
Thermal correction to Energy 0.223902 Eh
Thermal correction to Enthalpy 0.224846 Eh
Thermal correction to Gibbs Free Energy 0.156705 Eh
Sum of electronic and zero-point Energies -1759.083161 Eh
Sum of electronic and thermal Energies -1759.064165 Eh
Sum of electronic and thermal Enthalpies -1759.063221 Eh
Sum of electronic and thermal Free Energies -1759.131362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9311 -0.4753 0.8436 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7361 -107.7161 -136.5615 -13.0370 6.0446 -1.1251

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