GENERAL INFO

Title: 000075823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 3 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: -2148.27507274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5122 2.0429 -0.2359 4.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3369 -152.2091 -138.7507 -5.1487 0.4595 1.6618

JOB |

Energies

Energy Value Units
SCF Done: -2148.27502182 Eh
Zero-point correction 0.281361 Eh
Thermal correction to Energy 0.303142 Eh
Thermal correction to Enthalpy 0.304086 Eh
Thermal correction to Gibbs Free Energy 0.226048 Eh
Sum of electronic and zero-point Energies -2147.993661 Eh
Sum of electronic and thermal Energies -2147.971880 Eh
Sum of electronic and thermal Enthalpies -2147.970935 Eh
Sum of electronic and thermal Free Energies -2148.048974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4839 -2.1173 -0.0026 4.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4567 -152.5303 -138.5688 6.2788 0.1535 0.6741

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