GENERAL INFO

Title: 000160418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 N 2 O 4
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: -2253.07741607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3306 4.0409 0.2039 9.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7870 -148.4848 -150.2603 13.8176 7.4805 -4.4185

JOB |

Energies

Energy Value Units
SCF Done: -2253.07741344 Eh
Zero-point correction 0.220520 Eh
Thermal correction to Energy 0.239660 Eh
Thermal correction to Enthalpy 0.240604 Eh
Thermal correction to Gibbs Free Energy 0.171630 Eh
Sum of electronic and zero-point Energies -2252.856894 Eh
Sum of electronic and thermal Energies -2252.837753 Eh
Sum of electronic and thermal Enthalpies -2252.836809 Eh
Sum of electronic and thermal Free Energies -2252.905784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4062 3.8481 0.5395 9.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9556 -147.3065 -153.1660 13.2870 9.8874 -4.2676

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