GENERAL INFO

Title: 000081346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 4 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: -2681.61289877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3705 1.3078 -2.6164 5.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4076 -151.8046 -164.2772 1.3133 2.8646 3.8768

JOB |

Energies

Energy Value Units
SCF Done: -2681.61286021 Eh
Zero-point correction 0.252716 Eh
Thermal correction to Energy 0.276666 Eh
Thermal correction to Enthalpy 0.277610 Eh
Thermal correction to Gibbs Free Energy 0.195652 Eh
Sum of electronic and zero-point Energies -2681.360144 Eh
Sum of electronic and thermal Energies -2681.336195 Eh
Sum of electronic and thermal Enthalpies -2681.335251 Eh
Sum of electronic and thermal Free Energies -2681.417208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3706 1.4614 -2.5338 5.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4461 -152.8382 -163.6351 0.6195 3.9995 5.5165

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