GENERAL INFO

Title: 000017349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 3 O 4
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: -2223.39909073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2884 -0.7692 -2.4334 5.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9025 -154.8814 -145.0442 -0.1890 -7.4318 -6.4988

JOB |

Energies

Energy Value Units
SCF Done: -2223.39904146 Eh
Zero-point correction 0.285246 Eh
Thermal correction to Energy 0.308025 Eh
Thermal correction to Enthalpy 0.308970 Eh
Thermal correction to Gibbs Free Energy 0.227712 Eh
Sum of electronic and zero-point Energies -2223.113795 Eh
Sum of electronic and thermal Energies -2223.091016 Eh
Sum of electronic and thermal Enthalpies -2223.090072 Eh
Sum of electronic and thermal Free Energies -2223.171330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3009 1.0529 -2.2957 5.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6051 -155.7578 -144.7551 -0.9112 8.3912 6.0970

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