GENERAL INFO

Title: 000062619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44208
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: -1688.91345487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9297 -0.7144 0.3687 3.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6806 -120.6113 -134.3697 2.3331 6.3059 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1688.91348370 Eh
Zero-point correction 0.292412 Eh
Thermal correction to Energy 0.313240 Eh
Thermal correction to Enthalpy 0.314185 Eh
Thermal correction to Gibbs Free Energy 0.237270 Eh
Sum of electronic and zero-point Energies -1688.621072 Eh
Sum of electronic and thermal Energies -1688.600243 Eh
Sum of electronic and thermal Enthalpies -1688.599299 Eh
Sum of electronic and thermal Free Energies -1688.676214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0174 0.3559 0.0176 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3356 -123.5275 -131.4718 -1.0967 -7.2140 4.7846

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