GENERAL INFO

Title: 000284668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl3NO4
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: -2390.51459288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8978 -0.5820 2.6562 2.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8624 -152.3398 -168.6949 12.6767 3.3021 -9.0798

JOB |

Energies

Energy Value Units
SCF Done: -2390.51453845 Eh
Zero-point correction 0.275830 Eh
Thermal correction to Energy 0.299492 Eh
Thermal correction to Enthalpy 0.300436 Eh
Thermal correction to Gibbs Free Energy 0.217447 Eh
Sum of electronic and zero-point Energies -2390.238709 Eh
Sum of electronic and thermal Energies -2390.215047 Eh
Sum of electronic and thermal Enthalpies -2390.214103 Eh
Sum of electronic and thermal Free Energies -2390.297092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3752 0.2618 -2.8270 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8550 -146.4323 -167.6001 -7.3883 -5.0614 -6.8424

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