GENERAL INFO

Title: 000282423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl3NO3
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: -2164.24856654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3014 0.0984 0.8351 3.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1005 -136.8214 -133.0821 -7.5686 6.7070 5.7058

JOB |

Energies

Energy Value Units
SCF Done: -2164.24855783 Eh
Zero-point correction 0.266405 Eh
Thermal correction to Energy 0.289299 Eh
Thermal correction to Enthalpy 0.290243 Eh
Thermal correction to Gibbs Free Energy 0.211610 Eh
Sum of electronic and zero-point Energies -2163.982153 Eh
Sum of electronic and thermal Energies -2163.959259 Eh
Sum of electronic and thermal Enthalpies -2163.958315 Eh
Sum of electronic and thermal Free Energies -2164.036947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2954 0.7759 0.3743 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0222 -129.1027 -140.7411 1.1993 8.7001 -0.5607

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