GENERAL INFO

Title: 000295125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO
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: -2048.53686548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 -0.0755 -0.0340 0.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8771 -134.1806 -130.6452 2.7932 5.5016 1.9622

JOB |

Energies

Energy Value Units
SCF Done: -2048.53686907 Eh
Zero-point correction 0.202853 Eh
Thermal correction to Energy 0.220581 Eh
Thermal correction to Enthalpy 0.221525 Eh
Thermal correction to Gibbs Free Energy 0.153938 Eh
Sum of electronic and zero-point Energies -2048.334016 Eh
Sum of electronic and thermal Energies -2048.316288 Eh
Sum of electronic and thermal Enthalpies -2048.315344 Eh
Sum of electronic and thermal Free Energies -2048.382932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6986 0.0886 0.0016 0.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5197 -129.3237 -135.0851 -6.0341 -0.0340 0.0108

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