GENERAL INFO

Title: 000232687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl3N2O5
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: -2290.06988503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 2.1103 -0.9965 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8159 -144.6366 -147.1089 1.9333 4.6402 2.2174

JOB |

Energies

Energy Value Units
SCF Done: -2290.06984166 Eh
Zero-point correction 0.214409 Eh
Thermal correction to Energy 0.236437 Eh
Thermal correction to Enthalpy 0.237381 Eh
Thermal correction to Gibbs Free Energy 0.160503 Eh
Sum of electronic and zero-point Energies -2289.855433 Eh
Sum of electronic and thermal Energies -2289.833405 Eh
Sum of electronic and thermal Enthalpies -2289.832460 Eh
Sum of electronic and thermal Free Energies -2289.909339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8634 1.8284 -1.3658 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7015 -142.9189 -147.6176 4.5059 5.3537 2.4971

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