GENERAL INFO

Title: 000015963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1649.64976273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2430 -3.7708 -0.3126 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0929 -126.4399 -120.7491 -0.3411 0.1296 1.3952

JOB |

Energies

Energy Value Units
SCF Done: -1649.64976818 Eh
Zero-point correction 0.263260 Eh
Thermal correction to Energy 0.283176 Eh
Thermal correction to Enthalpy 0.284120 Eh
Thermal correction to Gibbs Free Energy 0.210137 Eh
Sum of electronic and zero-point Energies -1649.386508 Eh
Sum of electronic and thermal Energies -1649.366593 Eh
Sum of electronic and thermal Enthalpies -1649.365648 Eh
Sum of electronic and thermal Free Energies -1649.439631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2819 -3.7391 0.0590 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5113 -125.6472 -120.7945 2.3163 0.1415 -1.5681

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