GENERAL INFO

Title: 000280497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O4
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: -1758.12144543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0449 0.7228 0.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9970 -118.6730 -113.2271 4.6588 0.3421 -0.2805

JOB |

Energies

Energy Value Units
SCF Done: -1758.12144452 Eh
Zero-point correction 0.185076 Eh
Thermal correction to Energy 0.202997 Eh
Thermal correction to Enthalpy 0.203941 Eh
Thermal correction to Gibbs Free Energy 0.136264 Eh
Sum of electronic and zero-point Energies -1757.936368 Eh
Sum of electronic and thermal Energies -1757.918448 Eh
Sum of electronic and thermal Enthalpies -1757.917503 Eh
Sum of electronic and thermal Free Energies -1757.985180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.7243 0.0046 0.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9715 -113.2748 -118.7129 0.0013 4.7424 0.0138

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