GENERAL INFO

Title: 000180298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 O 5
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: -1912.89893037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 3.3619 2.3879 4.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2054 -138.7739 -149.0755 9.1184 5.3434 -7.3256

JOB |

Energies

Energy Value Units
SCF Done: -1912.89897691 Eh
Zero-point correction 0.265570 Eh
Thermal correction to Energy 0.288464 Eh
Thermal correction to Enthalpy 0.289408 Eh
Thermal correction to Gibbs Free Energy 0.209507 Eh
Sum of electronic and zero-point Energies -1912.633407 Eh
Sum of electronic and thermal Energies -1912.610513 Eh
Sum of electronic and thermal Enthalpies -1912.609569 Eh
Sum of electronic and thermal Free Energies -1912.689470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9196 3.4008 -2.3500 4.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9208 -137.3295 -150.2743 -9.0253 6.5277 6.9354

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