GENERAL INFO

Title: 000055592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 O 3
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: -1688.91125528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8354 -0.1117 -0.1127 3.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6125 -115.7855 -133.0649 -4.5218 21.6333 8.4870

JOB |

Energies

Energy Value Units
SCF Done: -1688.91127864 Eh
Zero-point correction 0.292920 Eh
Thermal correction to Energy 0.313500 Eh
Thermal correction to Enthalpy 0.314445 Eh
Thermal correction to Gibbs Free Energy 0.239330 Eh
Sum of electronic and zero-point Energies -1688.618359 Eh
Sum of electronic and thermal Energies -1688.597778 Eh
Sum of electronic and thermal Enthalpies -1688.596834 Eh
Sum of electronic and thermal Free Energies -1688.671949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8172 -0.1459 -0.3741 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6153 -114.2422 -129.3207 1.4110 21.1967 -6.1450

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