GENERAL INFO

Title: 000285780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179038
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: -2087.68946554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4052 -2.4745 -0.8343 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6235 -134.1691 -126.8786 9.1871 5.0351 -9.8808

JOB |

Energies

Energy Value Units
SCF Done: -2087.68941127 Eh
Zero-point correction 0.229632 Eh
Thermal correction to Energy 0.248435 Eh
Thermal correction to Enthalpy 0.249379 Eh
Thermal correction to Gibbs Free Energy 0.180314 Eh
Sum of electronic and zero-point Energies -2087.459780 Eh
Sum of electronic and thermal Energies -2087.440976 Eh
Sum of electronic and thermal Enthalpies -2087.440032 Eh
Sum of electronic and thermal Free Energies -2087.509097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3326 2.5949 0.5359 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2456 -135.0978 -124.4081 -8.0227 -3.4547 -8.4257

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