GENERAL INFO

Title: 000159061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 O 5
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: -1798.74742760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 0.5378 -0.2658 1.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1431 -131.7816 -124.0243 9.4554 -0.3180 -1.6987

JOB |

Energies

Energy Value Units
SCF Done: -1798.74734452 Eh
Zero-point correction 0.247305 Eh
Thermal correction to Energy 0.269295 Eh
Thermal correction to Enthalpy 0.270239 Eh
Thermal correction to Gibbs Free Energy 0.192945 Eh
Sum of electronic and zero-point Energies -1798.500040 Eh
Sum of electronic and thermal Energies -1798.478050 Eh
Sum of electronic and thermal Enthalpies -1798.477106 Eh
Sum of electronic and thermal Free Energies -1798.554400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6150 -0.7008 0.1285 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5614 -125.9530 -128.7315 9.2218 -5.9211 3.7739

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