GENERAL INFO

Title: 000103387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 3 O 2
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: -2146.86782829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 -1.2065 -1.8060 2.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8408 -141.4504 -140.0952 9.6618 2.6719 2.2127

JOB |

Energies

Energy Value Units
SCF Done: -2146.86770012 Eh
Zero-point correction 0.246159 Eh
Thermal correction to Energy 0.266098 Eh
Thermal correction to Enthalpy 0.267042 Eh
Thermal correction to Gibbs Free Energy 0.192441 Eh
Sum of electronic and zero-point Energies -2146.621541 Eh
Sum of electronic and thermal Energies -2146.601603 Eh
Sum of electronic and thermal Enthalpies -2146.600658 Eh
Sum of electronic and thermal Free Energies -2146.675259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5186 -1.6773 1.2859 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1128 -142.4665 -141.2393 -6.4850 -0.1791 -2.9251

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