GENERAL INFO

Title: 000283705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3NO
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: -2087.75255712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -0.2319 -1.1336 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4279 -145.2965 -133.6722 0.2785 5.1257 -10.4138

JOB |

Energies

Energy Value Units
SCF Done: -2087.75252794 Eh
Zero-point correction 0.231901 Eh
Thermal correction to Energy 0.250565 Eh
Thermal correction to Enthalpy 0.251509 Eh
Thermal correction to Gibbs Free Energy 0.182830 Eh
Sum of electronic and zero-point Energies -2087.520627 Eh
Sum of electronic and thermal Energies -2087.501963 Eh
Sum of electronic and thermal Enthalpies -2087.501019 Eh
Sum of electronic and thermal Free Energies -2087.569698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.1843 -1.1431 1.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1954 -144.4926 -134.6094 0.6107 3.8491 -11.6123

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