GENERAL INFO

Title: 000055593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37004
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: -1688.90516131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8884 2.0341 1.3858 3.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3502 -125.0315 -130.7824 -4.1325 25.4359 4.2384

JOB |

Energies

Energy Value Units
SCF Done: -1688.90513829 Eh
Zero-point correction 0.292484 Eh
Thermal correction to Energy 0.313288 Eh
Thermal correction to Enthalpy 0.314232 Eh
Thermal correction to Gibbs Free Energy 0.237873 Eh
Sum of electronic and zero-point Energies -1688.612654 Eh
Sum of electronic and thermal Energies -1688.591850 Eh
Sum of electronic and thermal Enthalpies -1688.590906 Eh
Sum of electronic and thermal Free Energies -1688.667266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7654 -2.4176 -0.9544 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7723 -123.5837 -128.2560 1.1096 -25.7056 1.8156

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